3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile

C29H25F8N3O4S — CID 122679209

About 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile

3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 122679209) has the molecular formula C29H25F8N3O4S and a molecular weight of 663.59 g/mol. Its IUPAC name is 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile
• PubChem CID: 122679209
• Molecular Formula: C29H25F8N3O4S
• Molecular Weight: 663.59 g/mol
• Exact Mass: 663.14
• IUPAC Name: 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile
• SMILES: N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C29H25F8N3O4S/c30-19-4-6-20(7-5-19)45(43,44)26-12-15-40(25(42)22-9-11-24(41)39(22)14-1-13-38)23(26)10-2-17-16-18(3-8-21(17)26)27(31,28(32,33)34)29(35,36)37/h3-8,16,22-23H,1-2,9-12,14-15H2/t22-,23+,26+/m0/s1
• InChIKey: XDDWLXGEQFTMIY-PPJWLVRDSA-N
• XLogP: 5.24
• TPSA: 98.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile?

The IUPAC name of 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile (CID 122679209) is 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile?

The canonical SMILES for 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile is N#CCCN1C(=O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile?

The InChIKey is XDDWLXGEQFTMIY-PPJWLVRDSA-N. The full InChI is InChI=1S/C29H25F8N3O4S/c30-19-4-6-20(7-5-19)45(43,44)26-12-15-40(25(42)22-9-11-24(41)39(22)14-1-13-38)23(26)10-2-17-16-18(3-8-21(17)26)27(31,28(32,33)34)29(35,36)37/h3-8,16,22-23H,1-2,9-12,14-15H2/t22-,23+,26+/m0/s1.

What are the key properties of 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile?

3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 663.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(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]-5-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 122679209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).