(RS,SR)-2-(1-benzenesulfonyl-1-methoxycarbonyl-ethyl)-7-chloro-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylic acid tert-butyl ester
C26H28ClNO6S, 518.031 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₂₆H₂₈ClNO₆S
- Molecular weight
- 518.031 g/mol
- Exact mass
- 517.132586 g/mol
- COC(=O)C(C)(C1Cc2c(n(C(=O)OC(C)(C)C)c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccccc1
- InChI=1S/C26H28ClNO6S/c1-25(2,3)34-24(30)28-21-12-11-17(27)15-20(21)19-13-16(14-22(19)28)26(4,23(29)33-5)35(31,32)18-9-7-6-8-10-18/h6-12,15-16H,13-14H2,1-5H3
- BSWUBBCJTODKQL-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- logP
- 5.1983
- Topological polar surface area
- 91.67 Ų
- H-bond donors
- 0
- H-bond acceptors
- 7
- Rotatable bonds
- 4
- Molar refractivity
- 133.5268 cm³/mol
- Fraction sp³ carbons
- 0.3846
- QED drug-likeness
- 0.4417
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 35
- Total atoms, hydrogen included
- 63
- Rings
- 4
- Aromatic rings
- 3
- Stereocentres
- 2
- Formal charge
- 0
Functional groups
Ester
Ether
Halide (C–X)
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
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
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.
(RS,SR)-2-(-1-benzenesulfonyl-1-methoxycarbonyl-ethyl)-6-bromo-1,2,3,4-tetrahydro-carbazole-9-carboxylic acid tert-butyl ester
C27H30BrNO6S
(RS,SR)-2-(-1-benzenesulfonyl-1-methoxycarbonyl-ethyl)-6-dimethylamino-1,2,3,4-tetrahydro-carbazole-9-carboxylic acid tert-butyl ester
C29H36N2O6S
(RS,SR)-2-benzenesulfonyl-2-(6-chloro-9-methoxymethyl-2,3,4,9-tetrahydro-1H-carbazol-2yl)-propionic acid methyl ester
C24H26ClNO5S
(RS,SR)-2-benzenesulfonyl-2-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-propionic acid methyl ester
C22H22ClNO4S
(RS,SR)-2-(1-benzenesulfonyl-2-methoxy-1-methyl-ethyl)-6-chloro-9-methoxymethyl-2,3,4,9-tetrahydro-1H-carbazole
C24H28ClNO4S
(RS,SR)-2-benzenesulfonyl-2-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)-propionic acid methyl ester
C22H22BrNO4S
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as (RS,SR)-2-(1-benzenesulfonyl-1-methoxycarbonyl-ethyl)-7-chloro-2,3-dihydro-1H-cyclopenta[b]indole-4-carboxylic acid tert-butyl ester. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.