4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid

C31H34F5NO3 — CID 122676029

About 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid

4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 122676029) has the molecular formula C31H34F5NO3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 122676029
• Molecular Formula: C31H34F5NO3
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.25
• IUPAC Name: 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(CC23CCN(C(=O)C4CCC(F)(C(=O)O)CC4)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C31H34F5NO3/c1-19-3-5-20(6-4-19)18-29-15-16-37(26(38)21-11-13-30(33,14-12-21)27(39)40)25(29)10-7-22-17-23(8-9-24(22)29)28(2,32)31(34,35)36/h3-6,8-9,17,21,25H,7,10-16,18H2,1-2H3,(H,39,40)
• InChIKey: ANCYLNPCQFJXBA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid (CID 122676029) is 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid is Cc1ccc(CC23CCN(C(=O)C4CCC(F)(C(=O)O)CC4)C2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1.

What is the InChIKey of 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid?

The InChIKey is ANCYLNPCQFJXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5NO3/c1-19-3-5-20(6-4-19)18-29-15-16-37(26(38)21-11-13-30(33,14-12-21)27(39)40)25(29)10-7-22-17-23(8-9-24(22)29)28(2,32)31(34,35)36/h3-6,8-9,17,21,25H,7,10-16,18H2,1-2H3,(H,39,40).

What are the key properties of 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid?

4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 563.61 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).