4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C31H29ClF7NO5S — CID 122678707

IUPAC4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5cccc(Cl)c5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
InChIInChI=1S/C31H29ClF7NO5S/c32-20-2-1-3-21(17-20)46(44,45)28-14-15-40(24(41)26-8-11-27(12-9-26,13-10-26)25(42)43)23(28)7-4-18-16-19(5-6-22(18)28)29(33,30(34,35)36)31(37,38)39/h1-3,5-6,16-17,23H,4,7-15H2,(H,42,43)
InChIKeyYAPKXGXXZUYCIH-UHFFFAOYSA-N
MW696.08 g/mol
LogP7.27
Rot. Bonds5

About 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122678707) has the molecular formula C31H29ClF7NO5S and a molecular weight of 696.08 g/mol. Its IUPAC name is 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122678707
Molecular FormulaC31H29ClF7NO5S
Molecular Weight696.08 g/mol
Exact Mass695.13
IUPAC Name4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5cccc(Cl)c5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2
InChIInChI=1S/C31H29ClF7NO5S/c32-20-2-1-3-21(17-20)46(44,45)28-14-15-40(24(41)26-8-11-27(12-9-26,13-10-26)25(42)43)23(28)7-4-18-16-19(5-6-22(18)28)29(33,30(34,35)36)31(37,38)39/h1-3,5-6,16-17,23H,4,7-15H2,(H,42,43)
InChIKeyYAPKXGXXZUYCIH-UHFFFAOYSA-N
XLogP7.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122679023
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
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
[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-pyridin-2-ylsulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[4-(1-hydroxyethenyl)-1-bicyclo[2.2.2]octanyl]methanone
CID 122680732
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
4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
CID 142327888
4-[9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-pyrrolo[3,2-f]quinoline-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 134442554
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
[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
CID 122679269
(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
4-[9b-(3-chloro-4-methylphenyl)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 122678587
(2S)-1-[(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]-3,3,3-trifluoro-2-hydroxy-2-iodopropan-1-one
CID 122680795

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 122678707) is 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CCC4(S(=O)(=O)c5cccc(Cl)c5)c5ccc(C(F)(C(F)(F)F)C(F)(F)F)cc5CCC34)(CC1)CC2.
What is the InChIKey of 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YAPKXGXXZUYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF7NO5S/c32-20-2-1-3-21(17-20)46(44,45)28-14-15-40(24(41)26-8-11-27(12-9-26,13-10-26)25(42)43)23(28)7-4-18-16-19(5-6-22(18)28)29(33,30(34,35)36)31(37,38)39/h1-3,5-6,16-17,23H,4,7-15H2,(H,42,43).
What are the key properties of 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 696.08 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122678707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).