(3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one

C28H26F8N2O5S — CID 122678785

About (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one

(3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one (PubChem CID 122678785) has the molecular formula C28H26F8N2O5S and a molecular weight of 654.58 g/mol. Its IUPAC name is (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one
• PubChem CID: 122678785
• Molecular Formula: C28H26F8N2O5S
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.14
• IUPAC Name: (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one
• SMILES: CO[C@H]1C[C@@H](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)N(C)C1=O
• InChI: InChI=1S/C28H26F8N2O5S/c1-37-20(14-21(43-2)24(37)40)23(39)38-12-11-25(44(41,42)18-7-5-17(29)6-8-18)19-9-4-16(13-15(19)3-10-22(25)38)26(30,27(31,32)33)28(34,35)36/h4-9,13,20-22H,3,10-12,14H2,1-2H3/t20-,21-,22+,25+/m0/s1
• InChIKey: WQGALPRYPWUIGZ-VRIJDZSUSA-N
• XLogP: 4.58
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one (CID 122678785) is (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one is CO[C@H]1C[C@@H](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)N(C)C1=O.

What is the InChIKey of (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one?

The InChIKey is WQGALPRYPWUIGZ-VRIJDZSUSA-N. The full InChI is InChI=1S/C28H26F8N2O5S/c1-37-20(14-21(43-2)24(37)40)23(39)38-12-11-25(44(41,42)18-7-5-17(29)6-8-18)19-9-4-16(13-15(19)3-10-22(25)38)26(30,27(31,32)33)28(34,35)36/h4-9,13,20-22H,3,10-12,14H2,1-2H3/t20-,21-,22+,25+/m0/s1.

What are the key properties of (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one?

(3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one has a molecular weight of 654.58 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[(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]-3-methoxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122678785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).