[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

C29H29F8NO4S — CID 122669087

IUPAC[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
SMILESC[C@H]1CC(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/C29H29F8NO4S/c1-16-13-20(39)7-8-22(16)25(40)38-12-11-26(43(41,42)21-4-2-3-19(30)15-21)23-9-6-18(14-17(23)5-10-24(26)38)27(31,28(32,33)34)29(35,36)37/h2-4,6,9,14-16,20,22,24,39H,5,7-8,10-13H2,1H3/t16-,20?,22+,24?,26?/m0/s1
InChIKeyFFZHKKVFUNSGEG-QXUMJZPISA-N
MW639.61 g/mol
LogP6.13
Rot. Bonds4

About [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

[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 (PubChem CID 122669087) has the molecular formula C29H29F8NO4S and a molecular weight of 639.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122669087
Molecular FormulaC29H29F8NO4S
Molecular Weight639.61 g/mol
Exact Mass639.17
IUPAC Name[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
SMILESC[C@H]1CC(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/C29H29F8NO4S/c1-16-13-20(39)7-8-22(16)25(40)38-12-11-26(43(41,42)21-4-2-3-19(30)15-21)23-9-6-18(14-17(23)5-10-24(26)38)27(31,28(32,33)34)29(35,36)37/h2-4,6,9,14-16,20,22,24,39H,5,7-8,10-13H2,1H3/t16-,20?,22+,24?,26?/m0/s1
InChIKeyFFZHKKVFUNSGEG-QXUMJZPISA-N
XLogP6.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 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
(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
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
[(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
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
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703
[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
CID 147328212
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
[9b-(3,4-dimethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(7-hydroxyspiro[3.5]nonan-2-yl)methanone
CID 162597503

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H]1CC(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 [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?
The InChIKey is FFZHKKVFUNSGEG-QXUMJZPISA-N. The full InChI is InChI=1S/C29H29F8NO4S/c1-16-13-20(39)7-8-22(16)25(40)38-12-11-26(43(41,42)21-4-2-3-19(30)15-21)23-9-6-18(14-17(23)5-10-24(26)38)27(31,28(32,33)34)29(35,36)37/h2-4,6,9,14-16,20,22,24,39H,5,7-8,10-13H2,1H3/t16-,20?,22+,24?,26?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 639.61 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).