cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one

C29H27F8NO4S — CID 122669171

About cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one

cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one (PubChem CID 122669171) has the molecular formula C29H27F8NO4S and a molecular weight of 637.59 g/mol. Its IUPAC name is cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one.

Molecular Properties

• Compound Name: cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one
• PubChem CID: 122669171
• Molecular Formula: C29H27F8NO4S
• Molecular Weight: 637.59 g/mol
• Exact Mass: 637.15
• IUPAC Name: cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one
• SMILES: C[C@H]1CC(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12
• InChI: InChI=1S/C29H27F8NO4S/c1-16-13-20(39)7-8-22(16)25(40)38-12-11-26(43(41,42)21-4-2-3-19(30)15-21)23-9-6-18(14-17(23)5-10-24(26)38)27(31,28(32,33)34)29(35,36)37/h2-4,6,9,14-16,22,24H,5,7-8,10-13H2,1H3/t16-,22+,24?,26?/m0/s1
• InChIKey: LVPQHUMFPPDOKE-ODWACVNVSA-N
• XLogP: 6.34
• TPSA: 71.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one?

The IUPAC name of cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one (CID 122669171) is cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one.

What is the SMILES notation for cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one?

The canonical SMILES for cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one is C[C@H]1CC(=O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12.

What is the InChIKey of cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one?

The InChIKey is LVPQHUMFPPDOKE-ODWACVNVSA-N. The full InChI is InChI=1S/C29H27F8NO4S/c1-16-13-20(39)7-8-22(16)25(40)38-12-11-26(43(41,42)21-4-2-3-19(30)15-21)23-9-6-18(14-17(23)5-10-24(26)38)27(31,28(32,33)34)29(35,36)37/h2-4,6,9,14-16,22,24H,5,7-8,10-13H2,1H3/t16-,22+,24?,26?/m0/s1.

What are the key properties of cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one?

cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one has a molecular weight of 637.59 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(3S,4R)-4-[9b-(3-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-methylcyclohexan-1-one is sourced from PubChem (CID 122669171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).