2-[4-[(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]phenyl]acetonitrile

C30H22F8N2O3S — CID 122678926

About 2-[4-[(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]phenyl]acetonitrile

2-[4-[(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]phenyl]acetonitrile (PubChem CID 122678926) has the molecular formula C30H22F8N2O3S and a molecular weight of 642.57 g/mol. Its IUPAC name is 2-[4-[(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]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(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]phenyl]acetonitrile
• PubChem CID: 122678926
• Molecular Formula: C30H22F8N2O3S
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.12
• IUPAC Name: 2-[4-[(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]phenyl]acetonitrile
• SMILES: N#CCc1ccc(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)cc1
• InChI: InChI=1S/C30H22F8N2O3S/c31-22-7-9-23(10-8-22)44(42,43)27-14-16-40(26(41)19-3-1-18(2-4-19)13-15-39)25(27)12-5-20-17-21(6-11-24(20)27)28(32,29(33,34)35)30(36,37)38/h1-4,6-11,17,25H,5,12-14,16H2/t25-,27-/m1/s1
• InChIKey: YOCMXJSMJZMBHH-XNMGPUDCSA-N
• XLogP: 6.71
• TPSA: 78.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(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]phenyl]acetonitrile?

The IUPAC name of 2-[4-[(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]phenyl]acetonitrile (CID 122678926) is 2-[4-[(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]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[(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]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[(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]phenyl]acetonitrile is N#CCc1ccc(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)cc1.

What is the InChIKey of 2-[4-[(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]phenyl]acetonitrile?

The InChIKey is YOCMXJSMJZMBHH-XNMGPUDCSA-N. The full InChI is InChI=1S/C30H22F8N2O3S/c31-22-7-9-23(10-8-22)44(42,43)27-14-16-40(26(41)19-3-1-18(2-4-19)13-15-39)25(27)12-5-20-17-21(6-11-24(20)27)28(32,29(33,34)35)30(36,37)38/h1-4,6-11,17,25H,5,12-14,16H2/t25-,27-/m1/s1.

What are the key properties of 2-[4-[(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]phenyl]acetonitrile?

2-[4-[(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]phenyl]acetonitrile has a molecular weight of 642.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(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]phenyl]acetonitrile is sourced from PubChem (CID 122678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).