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

C30H28ClFN2O5S — CID 155307950

About (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-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]pyrrolidin-2-one (PubChem CID 155307950) has the molecular formula C30H28ClFN2O5S and a molecular weight of 583.08 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]pyrrolidin-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]pyrrolidin-2-one
• PubChem CID: 155307950
• Molecular Formula: C30H28ClFN2O5S
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.14
• 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]pyrrolidin-2-one
• SMILES: O=C1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)N1
• InChI: InChI=1S/C30H28ClFN2O5S/c31-24-7-4-8-25(32)22(24)18-39-20-10-11-23-19(17-20)9-13-27-30(23,40(37,38)21-5-2-1-3-6-21)15-16-34(27)29(36)26-12-14-28(35)33-26/h1-8,10-11,17,26-27H,9,12-16,18H2,(H,33,35)/t26-,27+,30+/m0/s1
• InChIKey: RWZDCOPLNFZGTK-PVTPYKNESA-N
• XLogP: 4.55
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]pyrrolidin-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]pyrrolidin-2-one (CID 155307950) is (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-2-one is O=C1CC[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccccc4)c4ccc(OCc5c(F)cccc5Cl)cc4CC[C@@H]23)N1.

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]pyrrolidin-2-one?

The InChIKey is RWZDCOPLNFZGTK-PVTPYKNESA-N. The full InChI is InChI=1S/C30H28ClFN2O5S/c31-24-7-4-8-25(32)22(24)18-39-20-10-11-23-19(17-20)9-13-27-30(23,40(37,38)21-5-2-1-3-6-21)15-16-34(27)29(36)26-12-14-28(35)33-26/h1-8,10-11,17,26-27H,9,12-16,18H2,(H,33,35)/t26-,27+,30+/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]pyrrolidin-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]pyrrolidin-2-one has a molecular weight of 583.08 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 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]pyrrolidin-2-one is sourced from PubChem (CID 155307950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).