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

C31H26F7NO3 — CID 122676158

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

4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (PubChem CID 122676158) has the molecular formula C31H26F7NO3 and a molecular weight of 593.54 g/mol. Its IUPAC name is 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
• PubChem CID: 122676158
• Molecular Formula: C31H26F7NO3
• Molecular Weight: 593.54 g/mol
• Exact Mass: 593.18
• IUPAC Name: 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid
• SMILES: CC(F)(c1ccc2c(c1)CCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1ccc(C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C31H26F7NO3/c1-28(32,31(36,37)38)23-11-12-24-21(16-23)8-13-25-29(24,17-18-2-9-22(10-3-18)30(33,34)35)14-15-39(25)26(40)19-4-6-20(7-5-19)27(41)42/h2-7,9-12,16,25H,8,13-15,17H2,1H3,(H,41,42)
• InChIKey: JIZDZOKPVIIRNB-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid (CID 122676158) is 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid.

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

The canonical SMILES for 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is CC(F)(c1ccc2c(c1)CCC1N(C(=O)c3ccc(C(=O)O)cc3)CCC21Cc1ccc(C(F)(F)F)cc1)C(F)(F)F.

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

The InChIKey is JIZDZOKPVIIRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F7NO3/c1-28(32,31(36,37)38)23-11-12-24-21(16-23)8-13-25-29(24,17-18-2-9-22(10-3-18)30(33,34)35)14-15-39(25)26(40)19-4-6-20(7-5-19)27(41)42/h2-7,9-12,16,25H,8,13-15,17H2,1H3,(H,41,42).

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

4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid has a molecular weight of 593.54 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1,1,1,2-tetrafluoropropan-2-yl)-9b-[[4-(trifluoromethyl)phenyl]methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzoic acid is sourced from PubChem (CID 122676158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).