1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid

C79H59ClF3N5O10 — CID 158533979

About 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid

1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid (PubChem CID 158533979) has the molecular formula C79H59ClF3N5O10 and a molecular weight of 1330.81 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid
• PubChem CID: 158533979
• Molecular Formula: C79H59ClF3N5O10
• Molecular Weight: 1330.81 g/mol
• Exact Mass: 1329.39
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid
• SMILES: Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)O)cc12.Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)O)cc12.Cc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)c(F)c2)c1
• InChI: InChI=1S/2C16H12FNO2.2C16H13NO2.C15H9ClFNO2/c1-10-9-18(13-5-3-12(17)4-6-13)15-7-2-11(16(19)20)8-14(10)15;1-10-9-18(13-4-2-3-12(17)8-13)15-6-5-11(16(19)20)7-14(10)15;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;1-11-10-17(13-5-3-2-4-6-13)15-8-7-12(16(18)19)9-14(11)15;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18/h2*2-9H,1H3,(H,19,20);2*2-10H,1H3,(H,18,19);1-8H,(H,19,20)
• InChIKey: HNSHHCDWYVHTBQ-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 211.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.81
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid (CID 158533979) is 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid is Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1cn(-c2ccc(F)cc2)c2ccc(C(=O)O)cc12.Cc1cn(-c2cccc(F)c2)c2ccc(C(=O)O)cc12.Cc1cn(-c2ccccc2)c2ccc(C(=O)O)cc12.O=C(O)c1ccc2c(ccn2-c2ccc(Cl)c(F)c2)c1.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid?

The InChIKey is HNSHHCDWYVHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12FNO2.2C16H13NO2.C15H9ClFNO2/c1-10-9-18(13-5-3-12(17)4-6-13)15-7-2-11(16(19)20)8-14(10)15;1-10-9-18(13-4-2-3-12(17)8-13)15-6-5-11(16(19)20)7-14(10)15;1-11-3-2-4-14(9-11)17-8-7-12-10-13(16(18)19)5-6-15(12)17;1-11-10-17(13-5-3-2-4-6-13)15-8-7-12(16(18)19)9-14(11)15;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18/h2*2-9H,1H3,(H,19,20);2*2-10H,1H3,(H,18,19);1-8H,(H,19,20).

What are the key properties of 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid?

1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid has a molecular weight of 1330.81 g/mol, XLogP of 18.95, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid is sourced from PubChem (CID 158533979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).