4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

C32H34F7NO6S — CID 122678674

About 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 122678674) has the molecular formula C32H34F7NO6S and a molecular weight of 693.68 g/mol. Its IUPAC name is 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 122678674
• Molecular Formula: C32H34F7NO6S
• Molecular Weight: 693.68 g/mol
• Exact Mass: 693.20
• IUPAC Name: 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(O)c1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C32H34F7NO6S/c1-28(2,44)21-8-11-23(12-9-21)47(45,46)29-15-16-40(26(41)18-3-5-19(6-4-18)27(42)43)25(29)14-7-20-17-22(10-13-24(20)29)30(33,31(34,35)36)32(37,38)39/h8-13,17-19,25,44H,3-7,14-16H2,1-2H3,(H,42,43)
• InChIKey: CWTGBYJIEXPUAR-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid (CID 122678674) is 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is CC(C)(O)c1ccc(S(=O)(=O)C23CCN(C(=O)C4CCC(C(=O)O)CC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.

What is the InChIKey of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is CWTGBYJIEXPUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F7NO6S/c1-28(2,44)21-8-11-23(12-9-21)47(45,46)29-15-16-40(26(41)18-3-5-19(6-4-18)27(42)43)25(29)14-7-20-17-22(10-13-24(20)29)30(33,31(34,35)36)32(37,38)39/h8-13,17-19,25,44H,3-7,14-16H2,1-2H3,(H,42,43).

What are the key properties of 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid?

4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 693.68 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).