4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid

C29H26ClF8NO5S — CID 122669221

IUPAC4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C29H26ClF8NO5S/c30-22-14-20-17(13-21(22)27(32,28(33,34)35)29(36,37)38)5-10-23-26(20,45(43,44)19-8-6-18(31)7-9-19)11-12-39(23)24(40)15-1-3-16(4-2-15)25(41)42/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15?,16?,23-,26-/m1/s1
InChIKeyNRSGHJVWWWPCST-KJTSFZHVSA-N
MW688.03 g/mol
LogP6.88
Rot. Bonds5

About 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid

4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid (PubChem CID 122669221) has the molecular formula C29H26ClF8NO5S and a molecular weight of 688.03 g/mol. Its IUPAC name is 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid
PubChem CID122669221
Molecular FormulaC29H26ClF8NO5S
Molecular Weight688.03 g/mol
Exact Mass687.11
IUPAC Name4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIInChI=1S/C29H26ClF8NO5S/c30-22-14-20-17(13-21(22)27(32,28(33,34)35)29(36,37)38)5-10-23-26(20,45(43,44)19-8-6-18(31)7-9-19)11-12-39(23)24(40)15-1-3-16(4-2-15)25(41)42/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15?,16?,23-,26-/m1/s1
InChIKeyNRSGHJVWWWPCST-KJTSFZHVSA-N
XLogP6.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.03
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,9bR)-8-chloro-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]cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid (CID 122669221) is 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1.
What is the InChIKey of 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid?
The InChIKey is NRSGHJVWWWPCST-KJTSFZHVSA-N. The full InChI is InChI=1S/C29H26ClF8NO5S/c30-22-14-20-17(13-21(22)27(32,28(33,34)35)29(36,37)38)5-10-23-26(20,45(43,44)19-8-6-18(31)7-9-19)11-12-39(23)24(40)15-1-3-16(4-2-15)25(41)42/h6-9,13-16,23H,1-5,10-12H2,(H,41,42)/t15?,16?,23-,26-/m1/s1.
What are the key properties of 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid?
4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid has a molecular weight of 688.03 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,9bR)-8-chloro-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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122669221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).