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]-4-hydroxycyclohexane-1-carboxylic acid

C29H27F8NO6S — CID 122678576

About 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]-4-hydroxycyclohexane-1-carboxylic acid

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]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 122678576) has the molecular formula C29H27F8NO6S and a molecular weight of 669.59 g/mol. Its IUPAC name is 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]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 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]-4-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 122678576
• Molecular Formula: C29H27F8NO6S
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.14
• IUPAC Name: 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]-4-hydroxycyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(O)(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/C29H27F8NO6S/c30-19-3-5-20(6-4-19)45(43,44)26-13-14-38(24(41)25(42)11-9-16(10-12-25)23(39)40)22(26)8-1-17-15-18(2-7-21(17)26)27(31,28(32,33)34)29(35,36)37/h2-7,15-16,22,42H,1,8-14H2,(H,39,40)/t16?,22-,25?,26-/m1/s1
• InChIKey: NIKFOKKZAYXJKS-YLDCRMAMSA-N
• XLogP: 5.34
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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]-4-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of 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]-4-hydroxycyclohexane-1-carboxylic acid (CID 122678576) is 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]-4-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for 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]-4-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for 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]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(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 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]-4-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is NIKFOKKZAYXJKS-YLDCRMAMSA-N. The full InChI is InChI=1S/C29H27F8NO6S/c30-19-3-5-20(6-4-19)45(43,44)26-13-14-38(24(41)25(42)11-9-16(10-12-25)23(39)40)22(26)8-1-17-15-18(2-7-21(17)26)27(31,28(32,33)34)29(35,36)37/h2-7,15-16,22,42H,1,8-14H2,(H,39,40)/t16?,22-,25?,26-/m1/s1.

What are the key properties of 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]-4-hydroxycyclohexane-1-carboxylic acid?

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]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 669.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 122678576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).