3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid

C37H35N3O2S — CID 174530817

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid (PubChem CID 174530817) has the molecular formula C37H35N3O2S and a molecular weight of 585.77 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid
• PubChem CID: 174530817
• Molecular Formula: C37H35N3O2S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.24
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CCc4ccccc4)ccc3n2)s1
• InChI: InChI=1S/C37H35N3O2S/c1-23-36(43-24(2)38-23)32-18-14-27-21-28(15-17-31(27)39-32)35-34(26-11-7-4-8-12-26)30-16-13-29(37(41)42)22-33(30)40(35)20-19-25-9-5-3-6-10-25/h3,5-6,9-10,13-18,21-22,26H,4,7-8,11-12,19-20H2,1-2H3,(H,41,42)
• InChIKey: YAXLDMXOCFZNTJ-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid (CID 174530817) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CCc4ccccc4)ccc3n2)s1.

What is the InChIKey of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid?

The InChIKey is YAXLDMXOCFZNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O2S/c1-23-36(43-24(2)38-23)32-18-14-27-21-28(15-17-31(27)39-32)35-34(26-11-7-4-8-12-26)30-16-13-29(37(41)42)22-33(30)40(35)20-19-25-9-5-3-6-10-25/h3,5-6,9-10,13-18,21-22,26H,4,7-8,11-12,19-20H2,1-2H3,(H,41,42).

What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid?

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid has a molecular weight of 585.77 g/mol, XLogP of 9.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-phenylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 174530817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).