2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid

C83H83BrN6O11 — CID 157164485

About 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid

2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid (PubChem CID 157164485) has the molecular formula C83H83BrN6O11 and a molecular weight of 1420.51 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
• PubChem CID: 157164485
• Molecular Formula: C83H83BrN6O11
• Molecular Weight: 1420.51 g/mol
• Exact Mass: 1418.53
• IUPAC Name: 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
• SMILES: Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)Cn1c(-c2ccc(Br)cn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1
• InChI: InChI=1S/C22H21BrN2O4.2C21H21NO2.C19H20N2O3/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14;1-21-15-9-13(19(22)23)7-8-14(15)17(12-5-3-2-4-6-12)18(21)16-10-20-11-24-16/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29);1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24);7-12H,2-6H2,1H3,(H,22,23)
• InChIKey: AMTDGEDIOBLWEU-UHFFFAOYSA-N
• XLogP: 20.97
• TPSA: 256.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1420.51
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?

The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid (CID 157164485) is 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid.

What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?

The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid is Cn1c(-c2cnco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)Cn1c(-c2ccc(Br)cn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.O=C(O)c1ccc2c(c1)cc(-c1ccccc1)n2C1CCCCC1.

What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?

The InChIKey is AMTDGEDIOBLWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4.2C21H21NO2.C19H20N2O3/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27;23-21(24)16-11-12-19-17(13-16)14-20(15-7-3-1-4-8-15)22(19)18-9-5-2-6-10-18;23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14;1-21-15-9-13(19(22)23)7-8-14(15)17(12-5-3-2-4-6-12)18(21)16-10-20-11-24-16/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29);1,3-4,7-8,11-14,18H,2,5-6,9-10H2,(H,23,24);2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24);7-12H,2-6H2,1H3,(H,22,23).

What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?

2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid has a molecular weight of 1420.51 g/mol, XLogP of 20.97, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-pyridinyl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid;3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylic acid;1-cyclohexyl-2-phenylindole-5-carboxylic acid;3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 157164485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).