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3,4-Dihydro-1H-pyrazino[1,2-a]indole-2,10-dicarboxylic acid 2-tert-butyl ester

An aromatic carboxylic acid, C17H20N2O4, 316.357 g/mol.

verified record, Organic — aromatic carboxylic acid

Identifiers

Molecular formula
C₁₇H₂₀N₂O₄
Molecular weight
316.357 g/mol
Exact mass
316.142307 g/mol
IUPAC name
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-10-carboxylic acid
SMILES
CC(C)(C)OC(=O)N1CCn2c(c(C(=O)O)c3ccccc32)C1
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)18-8-9-19-12-7-5-4-6-11(12)14(15(20)21)13(19)10-18/h4-7H,8-10H2,1-3H3,(H,20,21)
InChIKey
PHVQOJCAMCTHOJ-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
316.35 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
316.14230712 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
2calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
71.8 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
487calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
4calculated · reference compound database
logP
3.0902calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
71.77 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
4calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
1calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
85.5413 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.4118calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.8773calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
23
Total atoms, hydrogen included
43
Rings
3
Aromatic rings
2
Stereocentres
0
Formal charge
0

Functional groups

  • Carboxylic acid

    A carbon double-bonded to oxygen and bonded to an –OH group; acidic.

  • Ester

    A carbonyl bonded to an oxygen that links to another carbon.

  • Amide

    A carbonyl bonded directly to nitrogen.

  • Ether

    An oxygen bridging two carbons.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

  • Aromatic ring (five-membered)

    A flat five-membered ring with delocalised electrons, such as furan, thiophene or pyrrole.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 3,4-Dihydro-1H-pyrazino[1,2-a]indole-2,10-dicarboxylic acid 2-tert-butyl ester yet.

Other names for it

The systematic name on this record is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrazino[1,2-a]indole-10-carboxylic acid.

The sources also call it SCHEMBL613287, PHVQOJCAMCTHOJ-UHFFFAOYSA-N.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(+/-)-tert-Butyl (2a-methyl-2,4-dioxo-2a,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-1(2H)-yl)acetate

C17H20N2O4

(2,4-Dioxo-1-p-tolyl-1,3-diazaspiro[4.5]dec-3-yl)acetic acid

C17H20N2O4

(RS)-ethoxy-(2-oxo-3-phenylamino-2H-pyridin-1-yl)-acetic acid ethyl ester

C17H20N2O4

(+/-)-4-(3-Carbazol-9-yl-2-hydroxy-propyl)-piperazine-1-carboxylic tert-butyl ester

C24H31N3O3

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C17H20N2O4 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 3,4-Dihydro-1H-pyrazino[1,2-a]indole-2,10-dicarboxylic acid 2-tert-butyl ester for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.