1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid

C90H61ClF7N9O12 — CID 157160079

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid (PubChem CID 157160079) has the molecular formula C90H61ClF7N9O12 and a molecular weight of 1628.97 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid
• PubChem CID: 157160079
• Molecular Formula: C90H61ClF7N9O12
• Molecular Weight: 1628.97 g/mol
• Exact Mass: 1627.40
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid
• SMILES: Cc1cn(-c2ccc(C(=O)O)cc2)c2ccccc12.Cc1cnc(F)c(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1.O=C(O)c1cccc2c1ccn2-c1ccc(F)cn1.O=C(O)c1cn(-c2ccc(F)cc2)c2ccccc12.O=C(O)c1cn(-c2cccc(F)c2)c2ccccc12
• InChI: InChI=1S/C16H13NO2.C15H8ClF3N2O2.C15H11FN2O2.2C15H10FNO2.C14H9FN2O2/c1-11-10-17(15-5-3-2-4-14(11)15)13-8-6-12(7-9-13)16(18)19;16-11-6-10(15(17,18)19)7-20-13(11)21-4-3-8-5-9(14(22)23)1-2-12(8)21;1-9-6-13(14(16)17-8-9)18-5-4-10-7-11(15(19)20)2-3-12(10)18;16-10-4-3-5-11(8-10)17-9-13(15(18)19)12-6-1-2-7-14(12)17;16-10-5-7-11(8-6-10)17-9-13(15(18)19)12-3-1-2-4-14(12)17;15-9-4-5-13(16-8-9)17-7-6-10-11(14(18)19)2-1-3-12(10)17/h2-10H,1H3,(H,18,19);1-7H,(H,22,23);2-8H,1H3,(H,19,20);2*1-9H,(H,18,19);1-8H,(H,18,19)
• InChIKey: AMGPSBSSTDNDTM-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 292.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.97
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid?

The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid (CID 157160079) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid.

What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid?

The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid is Cc1cn(-c2ccc(C(=O)O)cc2)c2ccccc12.Cc1cnc(F)c(-n2ccc3cc(C(=O)O)ccc32)c1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1.O=C(O)c1cccc2c1ccn2-c1ccc(F)cn1.O=C(O)c1cn(-c2ccc(F)cc2)c2ccccc12.O=C(O)c1cn(-c2cccc(F)c2)c2ccccc12.

What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid?

The InChIKey is AMGPSBSSTDNDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2.C15H8ClF3N2O2.C15H11FN2O2.2C15H10FNO2.C14H9FN2O2/c1-11-10-17(15-5-3-2-4-14(11)15)13-8-6-12(7-9-13)16(18)19;16-11-6-10(15(17,18)19)7-20-13(11)21-4-3-8-5-9(14(22)23)1-2-12(8)21;1-9-6-13(14(16)17-8-9)18-5-4-10-7-11(15(19)20)2-3-12(10)18;16-10-4-3-5-11(8-10)17-9-13(15(18)19)12-6-1-2-7-14(12)17;16-10-5-7-11(8-6-10)17-9-13(15(18)19)12-3-1-2-4-14(12)17;15-9-4-5-13(16-8-9)17-7-6-10-11(14(18)19)2-1-3-12(10)17/h2-10H,1H3,(H,18,19);1-7H,(H,22,23);2-8H,1H3,(H,19,20);2*1-9H,(H,18,19);1-8H,(H,18,19).

What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid?

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid has a molecular weight of 1628.97 g/mol, XLogP of 21.00, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(5-fluoro-2-pyridinyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid is sourced from PubChem (CID 157160079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).