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

C119H77ClF12N12O16 — CID 161073943

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid (PubChem CID 161073943) has the molecular formula C119H77ClF12N12O16 and a molecular weight of 2194.42 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-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-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid
• PubChem CID: 161073943
• Molecular Formula: C119H77ClF12N12O16
• Molecular Weight: 2194.42 g/mol
• Exact Mass: 2192.51
• IUPAC Name: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid
• SMILES: Cc1cn(-c2ccc(C(=O)O)cc2)c2ccccc12.O=C(O)c1ccc2c(ccn2-c2cc(C(F)(F)F)cnc2F)c1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)n1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1.O=C(O)c1cccc2c1ccn2-c1ccc(F)cc1.O=C(O)c1cn(-c2ccc(F)cc2)c2ccccc12.O=C(O)c1cn(-c2cccc(F)c2)c2ccccc12.O=C(O)c1cnc2c(ccn2-c2ccc(F)cc2)c1
• InChI: InChI=1S/C16H13NO2.C15H8ClF3N2O2.C15H8F4N2O2.3C15H10FNO2.2C14H9FN2O2/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;16-13-12(6-10(7-20-13)15(17,18)19)21-4-3-8-5-9(14(22)23)1-2-11(8)21;16-10-4-3-5-11(8-10)17-9-13(15(18)19)12-6-1-2-7-14(12)17;16-10-4-6-11(7-5-10)17-9-8-12-13(15(18)19)2-1-3-14(12)17;16-10-5-7-11(8-6-10)17-9-13(15(18)19)12-3-1-2-4-14(12)17;15-11-1-3-12(4-2-11)17-6-5-9-7-10(14(18)19)8-16-13(9)17;15-9-1-3-10(4-2-9)17-8-7-11-13(17)6-5-12(16-11)14(18)19/h2-10H,1H3,(H,18,19);2*1-7H,(H,22,23);3*1-9H,(H,18,19);2*1-8H,(H,18,19)
• InChIKey: UFABVTNHCOJPSD-UHFFFAOYSA-N
• XLogP: 28.04
• TPSA: 389.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.42
LogP ≤ 5	28.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-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-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid (CID 161073943) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-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-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-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-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid is Cc1cn(-c2ccc(C(=O)O)cc2)c2ccccc12.O=C(O)c1ccc2c(ccn2-c2cc(C(F)(F)F)cnc2F)c1.O=C(O)c1ccc2c(ccn2-c2ccc(F)cc2)n1.O=C(O)c1ccc2c(ccn2-c2ncc(C(F)(F)F)cc2Cl)c1.O=C(O)c1cccc2c1ccn2-c1ccc(F)cc1.O=C(O)c1cn(-c2ccc(F)cc2)c2ccccc12.O=C(O)c1cn(-c2cccc(F)c2)c2ccccc12.O=C(O)c1cnc2c(ccn2-c2ccc(F)cc2)c1.

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

The InChIKey is UFABVTNHCOJPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2.C15H8ClF3N2O2.C15H8F4N2O2.3C15H10FNO2.2C14H9FN2O2/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;16-13-12(6-10(7-20-13)15(17,18)19)21-4-3-8-5-9(14(22)23)1-2-11(8)21;16-10-4-3-5-11(8-10)17-9-13(15(18)19)12-6-1-2-7-14(12)17;16-10-4-6-11(7-5-10)17-9-8-12-13(15(18)19)2-1-3-14(12)17;16-10-5-7-11(8-6-10)17-9-13(15(18)19)12-3-1-2-4-14(12)17;15-11-1-3-12(4-2-11)17-6-5-9-7-10(14(18)19)8-16-13(9)17;15-9-1-3-10(4-2-9)17-8-7-11-13(17)6-5-12(16-11)14(18)19/h2-10H,1H3,(H,18,19);2*1-7H,(H,22,23);3*1-9H,(H,18,19);2*1-8H,(H,18,19).

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid has a molecular weight of 2194.42 g/mol, XLogP of 28.04, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(3-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid is sourced from PubChem (CID 161073943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).