(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

C38H32F6N2O5S — CID 155288288

IUPAC(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIInChI=1S/C38H32F6N2O5S/c39-25-7-4-23(5-8-25)21-46-33(15-17-35(46)47)36(48)45-19-18-37(52(49,50)28-12-9-26(40)10-13-28)30-14-11-27(20-24(30)6-16-34(37)45)51-22-29-31(38(42,43)44)2-1-3-32(29)41/h1-5,7-14,20,33-34H,6,15-19,21-22H2/t33-,34+,37+/m0/s1
InChIKeyVLBZPOOZTWKHBF-YTFBDJPQSA-N
MW742.74 g/mol
LogP7.11
Rot. Bonds8

About (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 155288288) has the molecular formula C38H32F6N2O5S and a molecular weight of 742.74 g/mol. Its IUPAC name is (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID155288288
Molecular FormulaC38H32F6N2O5S
Molecular Weight742.74 g/mol
Exact Mass742.19
IUPAC Name(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIInChI=1S/C38H32F6N2O5S/c39-25-7-4-23(5-8-25)21-46-33(15-17-35(46)47)36(48)45-19-18-37(52(49,50)28-12-9-26(40)10-13-28)30-14-11-27(20-24(30)6-16-34(37)45)51-22-29-31(38(42,43)44)2-1-3-32(29)41/h1-5,7-14,20,33-34H,6,15-19,21-22H2/t33-,34+,37+/m0/s1
InChIKeyVLBZPOOZTWKHBF-YTFBDJPQSA-N
XLogP7.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.74
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 155288288) is (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(OCc5c(F)cccc5C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1.
What is the InChIKey of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is VLBZPOOZTWKHBF-YTFBDJPQSA-N. The full InChI is InChI=1S/C38H32F6N2O5S/c39-25-7-4-23(5-8-25)21-46-33(15-17-35(46)47)36(48)45-19-18-37(52(49,50)28-12-9-26(40)10-13-28)30-14-11-27(20-24(30)6-16-34(37)45)51-22-29-31(38(42,43)44)2-1-3-32(29)41/h1-5,7-14,20,33-34H,6,15-19,21-22H2/t33-,34+,37+/m0/s1.
What are the key properties of (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
(5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 742.74 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 155288288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).