4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid

C35H38FNO5S — CID 155307938

IUPAC4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccccc1Cc1ccc2c(c1)CC[C@H]1N(C(=O)C3(C)CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H38FNO5S/c1-23-5-3-4-6-26(23)21-24-7-13-30-27(22-24)8-14-31-35(30,43(41,42)29-11-9-28(36)10-12-29)19-20-37(31)33(40)34(2)17-15-25(16-18-34)32(38)39/h3-7,9-13,22,25,31H,8,14-21H2,1-2H3,(H,38,39)/t25?,31-,34?,35-/m1/s1
InChIKeyQCNABGBCTMJWEJ-DXOKBMBUSA-N
MW603.76 g/mol
LogP6.22
Rot. Bonds6

About 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid

4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 155307938) has the molecular formula C35H38FNO5S and a molecular weight of 603.76 g/mol. Its IUPAC name is 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID155307938
Molecular FormulaC35H38FNO5S
Molecular Weight603.76 g/mol
Exact Mass603.25
IUPAC Name4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccccc1Cc1ccc2c(c1)CC[C@H]1N(C(=O)C3(C)CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C35H38FNO5S/c1-23-5-3-4-6-26(23)21-24-7-13-30-27(22-24)8-14-31-35(30,43(41,42)29-11-9-28(36)10-12-29)19-20-37(31)33(40)34(2)17-15-25(16-18-34)32(38)39/h3-7,9-13,22,25,31H,8,14-21H2,1-2H3,(H,38,39)/t25?,31-,34?,35-/m1/s1
InChIKeyQCNABGBCTMJWEJ-DXOKBMBUSA-N
XLogP6.22
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851
tert-butyl (3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methyl]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155307853
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 155307829
trans-(3R,4R)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122669236
(1S,3S,4S)-4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
CID 122678852
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyrimidin-5-ylethanone
CID 122678845
tert-butyl (3aR,9bR)-7-bromo-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669053
(1R,2S,4S)-4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-(2-iodoethyl)-2-methylcyclohexane-1-carboxylic acid
CID 139387198
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
2-[4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-chlorophenyl]acetic acid
CID 138592514
4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 122678615

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid (CID 155307938) is 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid is Cc1ccccc1Cc1ccc2c(c1)CC[C@H]1N(C(=O)C3(C)CCC(C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is QCNABGBCTMJWEJ-DXOKBMBUSA-N. The full InChI is InChI=1S/C35H38FNO5S/c1-23-5-3-4-6-26(23)21-24-7-13-30-27(22-24)8-14-31-35(30,43(41,42)29-11-9-28(36)10-12-29)19-20-37(31)33(40)34(2)17-15-25(16-18-34)32(38)39/h3-7,9-13,22,25,31H,8,14-21H2,1-2H3,(H,38,39)/t25?,31-,34?,35-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?
4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 603.76 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[(2-methylphenyl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155307938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).