cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone

C29H30F7NO3S — CID 145184112

About cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone

cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone (PubChem CID 145184112) has the molecular formula C29H30F7NO3S and a molecular weight of 605.62 g/mol. Its IUPAC name is cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
• PubChem CID: 145184112
• Molecular Formula: C29H30F7NO3S
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.18
• IUPAC Name: cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
• SMILES: Cc1cccc(S(=O)(=O)C23CCN(C(=O)C4CCCCC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1
• InChI: InChI=1S/C29H30F7NO3S/c1-18-6-5-9-22(16-18)41(39,40)26-14-15-37(25(38)19-7-3-2-4-8-19)24(26)13-10-20-17-21(11-12-23(20)26)27(30,28(31,32)33)29(34,35)36/h5-6,9,11-12,16-17,19,24H,2-4,7-8,10,13-15H2,1H3
• InChIKey: FKBKVNQHEGXZDR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?

The IUPAC name of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone (CID 145184112) is cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone.

What is the SMILES notation for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?

The canonical SMILES for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone is Cc1cccc(S(=O)(=O)C23CCN(C(=O)C4CCCCC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)c1.

What is the InChIKey of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?

The InChIKey is FKBKVNQHEGXZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F7NO3S/c1-18-6-5-9-22(16-18)41(39,40)26-14-15-37(25(38)19-7-3-2-4-8-19)24(26)13-10-20-17-21(11-12-23(20)26)27(30,28(31,32)33)29(34,35)36/h5-6,9,11-12,16-17,19,24H,2-4,7-8,10,13-15H2,1H3.

What are the key properties of cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone?

cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone has a molecular weight of 605.62 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone is sourced from PubChem (CID 145184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).