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

C27H25F7N2O4S — CID 122678879

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

(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one (PubChem CID 122678879) has the molecular formula C27H25F7N2O4S and a molecular weight of 606.56 g/mol. Its IUPAC name is (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
• PubChem CID: 122678879
• Molecular Formula: C27H25F7N2O4S
• Molecular Weight: 606.56 g/mol
• Exact Mass: 606.14
• IUPAC Name: (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
• SMILES: CN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C27H25F7N2O4S/c1-35-20(10-12-22(35)37)23(38)36-14-13-24(41(39,40)18-5-3-2-4-6-18)19-9-8-17(15-16(19)7-11-21(24)36)25(28,26(29,30)31)27(32,33)34/h2-6,8-9,15,20-21H,7,10-14H2,1H3/t20-,21+,24+/m0/s1
• InChIKey: PONKZASPLBAOKT-YZUZCNPQSA-N
• XLogP: 4.81
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one (CID 122678879) is (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-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(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?

The InChIKey is PONKZASPLBAOKT-YZUZCNPQSA-N. The full InChI is InChI=1S/C27H25F7N2O4S/c1-35-20(10-12-22(35)37)23(38)36-14-13-24(41(39,40)18-5-3-2-4-6-18)19-9-8-17(15-16(19)7-11-21(24)36)25(28,26(29,30)31)27(32,33)34/h2-6,8-9,15,20-21H,7,10-14H2,1H3/t20-,21+,24+/m0/s1.

What are the key properties of (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one?

(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one has a molecular weight of 606.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122678879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).