(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one

C31H30ClFN2O5S — CID 155287758

IUPAC(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4Cl)cc3CC[C@@H]12
InChIInChI=1S/C31H30ClFN2O5S/c1-34-27(13-15-29(34)36)30(37)35-17-16-31(41(38,39)22-6-3-2-4-7-22)24-12-11-21(18-20(24)10-14-28(31)35)40-19-23-25(32)8-5-9-26(23)33/h2-9,11-12,18,27-28H,10,13-17,19H2,1H3/t27-,28+,31+/m0/s1
InChIKeyQUIMIVGKBWYGNG-WTNLLYQRSA-N
MW597.11 g/mol
LogP4.90
Rot. Bonds6

About (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one

(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 155287758) has the molecular formula C31H30ClFN2O5S and a molecular weight of 597.11 g/mol. Its IUPAC name is (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
PubChem CID155287758
Molecular FormulaC31H30ClFN2O5S
Molecular Weight597.11 g/mol
Exact Mass596.15
IUPAC Name(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4Cl)cc3CC[C@@H]12
InChIInChI=1S/C31H30ClFN2O5S/c1-34-27(13-15-29(34)36)30(37)35-17-16-31(41(38,39)22-6-3-2-4-7-22)24-12-11-21(18-20(24)10-14-28(31)35)40-19-23-25(32)8-5-9-26(23)33/h2-9,11-12,18,27-28H,10,13-17,19H2,1H3/t27-,28+,31+/m0/s1
InChIKeyQUIMIVGKBWYGNG-WTNLLYQRSA-N
XLogP4.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.11
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one (CID 155287758) is (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one is CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4Cl)cc3CC[C@@H]12.
What is the InChIKey of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?
The InChIKey is QUIMIVGKBWYGNG-WTNLLYQRSA-N. The full InChI is InChI=1S/C31H30ClFN2O5S/c1-34-27(13-15-29(34)36)30(37)35-17-16-31(41(38,39)22-6-3-2-4-7-22)24-12-11-21(18-20(24)10-14-28(31)35)40-19-23-25(32)8-5-9-26(23)33/h2-9,11-12,18,27-28H,10,13-17,19H2,1H3/t27-,28+,31+/m0/s1.
What are the key properties of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 597.11 g/mol, XLogP of 4.90, 6 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-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155287758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).