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

C30H22ClF8NO5S — CID 138592514

IUPAC2-[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
SMILESO=C(O)Cc1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl
InChIInChI=1S/C30H22ClF8NO5S/c31-23-14-18(2-1-17(23)15-25(41)42)26(43)40-12-11-27(46(44,45)21-7-5-20(32)6-8-21)22-9-4-19(13-16(22)3-10-24(27)40)28(33,29(34,35)36)30(37,38)39/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,41,42)/t24-,27-/m1/s1
InChIKeyWKCPCRNBEZTUDV-SHQCIBLASA-N
MW696.01 g/mol
LogP6.93
Rot. Bonds6

About 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

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 (PubChem CID 138592514) has the molecular formula C30H22ClF8NO5S and a molecular weight of 696.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138592514
Molecular FormulaC30H22ClF8NO5S
Molecular Weight696.01 g/mol
Exact Mass695.08
IUPAC Name2-[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
SMILESO=C(O)Cc1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl
InChIInChI=1S/C30H22ClF8NO5S/c31-23-14-18(2-1-17(23)15-25(41)42)26(43)40-12-11-27(46(44,45)21-7-5-20(32)6-8-21)22-9-4-19(13-16(22)3-10-24(27)40)28(33,29(34,35)36)30(37,38)39/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,41,42)/t24-,27-/m1/s1
InChIKeyWKCPCRNBEZTUDV-SHQCIBLASA-N
XLogP6.93
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.01
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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]benzenesulfonamide
CID 139386960
3-chloro-4-[[(2S,6S)-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]methyl]benzoic acid
CID 138592501
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]phenyl]acetonitrile
CID 122678926
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]-1-methylpyridin-2-one
CID 122679118
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
4-[[(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]methyl]-3-chlorobenzoic acid
CID 122680825
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
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
2-[(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]indol-3-yl]acetic acid
CID 138592494
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
[(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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1ccc(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)cc1Cl.
What is the InChIKey of 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?
The InChIKey is WKCPCRNBEZTUDV-SHQCIBLASA-N. The full InChI is InChI=1S/C30H22ClF8NO5S/c31-23-14-18(2-1-17(23)15-25(41)42)26(43)40-12-11-27(46(44,45)21-7-5-20(32)6-8-21)22-9-4-19(13-16(22)3-10-24(27)40)28(33,29(34,35)36)30(37,38)39/h1-2,4-9,13-14,24H,3,10-12,15H2,(H,41,42)/t24-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 696.01 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138592514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).