(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid

C30H27F8NO5S — CID 122669254

IUPAC(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid
SMILESC[C@H]1CC(C(=O)O)=CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C30H27F8NO5S/c1-16-13-18(26(41)42)5-8-22(16)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-5,7,9,14-16,22,24H,6,8,10-13H2,1H3,(H,41,42)/t16-,22+,24?,27?/m0/s1
InChIKeyXOPGDORZAJNZGJ-RMRKZMFPSA-N
MW665.60 g/mol
LogP6.39
Rot. Bonds5

About (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid

(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid (PubChem CID 122669254) has the molecular formula C30H27F8NO5S and a molecular weight of 665.60 g/mol. Its IUPAC name is (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid
PubChem CID122669254
Molecular FormulaC30H27F8NO5S
Molecular Weight665.60 g/mol
Exact Mass665.15
IUPAC Name(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid
SMILESC[C@H]1CC(C(=O)O)=CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
InChIInChI=1S/C30H27F8NO5S/c1-16-13-18(26(41)42)5-8-22(16)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-5,7,9,14-16,22,24H,6,8,10-13H2,1H3,(H,41,42)/t16-,22+,24?,27?/m0/s1
InChIKeyXOPGDORZAJNZGJ-RMRKZMFPSA-N
XLogP6.39
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.60
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid with MolForge

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Related Compounds

cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one
CID 122669171
[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,2S)-4-hydroxy-2-methylcyclohexyl]methanone
CID 122669087
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-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
CID 122675974
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112
tert-butyl (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-carboxylate
CID 122669223
(5S)-5-[(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]-1-methylpyrrolidin-2-one
CID 122678879
6-[(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]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
[(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]-(4-hydroxycyclohexyl)methanone
CID 122678619
4-[9b-(4-ethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
CID 122678929
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

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid (CID 122669254) is (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid is C[C@H]1CC(C(=O)O)=CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.
What is the InChIKey of (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid?
The InChIKey is XOPGDORZAJNZGJ-RMRKZMFPSA-N. The full InChI is InChI=1S/C30H27F8NO5S/c1-16-13-18(26(41)42)5-8-22(16)25(40)39-12-11-27(45(43,44)21-4-2-3-20(31)15-21)23-9-7-19(14-17(23)6-10-24(27)39)28(32,29(33,34)35)30(36,37)38/h2-5,7,9,14-16,22,24H,6,8,10-13H2,1H3,(H,41,42)/t16-,22+,24?,27?/m0/s1.
What are the key properties of (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid?
(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid has a molecular weight of 665.60 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 122669254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).