3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

C148H112F6N6O12 — CID 160923090

About 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid

3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (PubChem CID 160923090) has the molecular formula C148H112F6N6O12 and a molecular weight of 2280.54 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
• PubChem CID: 160923090
• Molecular Formula: C148H112F6N6O12
• Molecular Weight: 2280.54 g/mol
• Exact Mass: 2278.82
• IUPAC Name: 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid
• SMILES: Cc1cccc(-c2cc3c(n2-c2cccc(C(=O)O)c2)CCc2ccccc2-3)c1.Cc1cccc(-c2cc3c4ccccc4ccc3n2-c2cccc(C(=O)O)c2)c1.Cc1ccccc1-c1cc2c(n1-c1cccc(C(=O)O)c1)CCc1ccccc1-2.Cc1ccccc1-c1cc2c3ccccc3ccc2n1-c1cccc(C(=O)O)c1.O=C(O)c1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(F)(F)F)C3)c1.O=C(O)c1cccc(-n2c(-c3ccccc3)cc3cc(C(F)(F)F)ccc32)c1
• InChI: InChI=1S/C26H21NO2.C26H19NO2.C26H21NO2.C26H19NO2.C22H18F3NO2.C22H14F3NO2/c2*1-17-7-2-4-11-21(17)25-16-23-22-12-5-3-8-18(22)13-14-24(23)27(25)20-10-6-9-19(15-20)26(28)29;2*1-17-6-4-8-19(14-17)25-16-23-22-11-3-2-7-18(22)12-13-24(23)27(25)21-10-5-9-20(15-21)26(28)29;2*23-22(24,25)17-9-10-19-16(11-17)13-20(14-5-2-1-3-6-14)26(19)18-8-4-7-15(12-18)21(27)28/h2-12,15-16H,13-14H2,1H3,(H,28,29);2-16H,1H3,(H,28,29);2-11,14-16H,12-13H2,1H3,(H,28,29);2-16H,1H3,(H,28,29);1-8,12-13,17H,9-11H2,(H,27,28);1-13H,(H,27,28)
• InChIKey: SSHAJHPNVFSDMT-UHFFFAOYSA-N
• XLogP: 36.27
• TPSA: 253.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2280.54
LogP ≤ 5	36.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?

The IUPAC name of 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid (CID 160923090) is 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?

The canonical SMILES for 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is Cc1cccc(-c2cc3c(n2-c2cccc(C(=O)O)c2)CCc2ccccc2-3)c1.Cc1cccc(-c2cc3c4ccccc4ccc3n2-c2cccc(C(=O)O)c2)c1.Cc1ccccc1-c1cc2c(n1-c1cccc(C(=O)O)c1)CCc1ccccc1-2.Cc1ccccc1-c1cc2c3ccccc3ccc2n1-c1cccc(C(=O)O)c1.O=C(O)c1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(F)(F)F)C3)c1.O=C(O)c1cccc(-n2c(-c3ccccc3)cc3cc(C(F)(F)F)ccc32)c1.

What is the InChIKey of 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?

The InChIKey is SSHAJHPNVFSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2.C26H19NO2.C26H21NO2.C26H19NO2.C22H18F3NO2.C22H14F3NO2/c2*1-17-7-2-4-11-21(17)25-16-23-22-12-5-3-8-18(22)13-14-24(23)27(25)20-10-6-9-19(15-20)26(28)29;2*1-17-6-4-8-19(14-17)25-16-23-22-11-3-2-7-18(22)12-13-24(23)27(25)21-10-5-9-20(15-21)26(28)29;2*23-22(24,25)17-9-10-19-16(11-17)13-20(14-5-2-1-3-6-14)26(19)18-8-4-7-15(12-18)21(27)28/h2-12,15-16H,13-14H2,1H3,(H,28,29);2-16H,1H3,(H,28,29);2-11,14-16H,12-13H2,1H3,(H,28,29);2-16H,1H3,(H,28,29);1-8,12-13,17H,9-11H2,(H,27,28);1-13H,(H,27,28).

What are the key properties of 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid?

3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid has a molecular weight of 2280.54 g/mol, XLogP of 36.27, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)benzo[e]indol-3-yl]benzoic acid;3-[2-(2-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-(3-methylphenyl)-4,5-dihydrobenzo[e]indol-3-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)indol-1-yl]benzoic acid;3-[2-phenyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzoic acid is sourced from PubChem (CID 160923090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).