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

C35H38N4O3S — CID 58710267

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

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid (PubChem CID 58710267) has the molecular formula C35H38N4O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)indole-6-carboxylic acid
• PubChem CID: 58710267
• Molecular Formula: C35H38N4O3S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.27
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CCN4CCOCC4)ccc3n2)s1
• InChI: InChI=1S/C35H38N4O3S/c1-22-34(43-23(2)36-22)30-13-9-25-20-26(10-12-29(25)37-30)33-32(24-6-4-3-5-7-24)28-11-8-27(35(40)41)21-31(28)39(33)15-14-38-16-18-42-19-17-38/h8-13,20-21,24H,3-7,14-19H2,1-2H3,(H,40,41)
• InChIKey: WGMFSAZDURNAOV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)indole-6-carboxylic acid (CID 58710267) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CCN4CCOCC4)ccc3n2)s1.

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

The InChIKey is WGMFSAZDURNAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3S/c1-22-34(43-23(2)36-22)30-13-9-25-20-26(10-12-29(25)37-30)33-32(24-6-4-3-5-7-24)28-11-8-27(35(40)41)21-31(28)39(33)15-14-38-16-18-42-19-17-38/h8-13,20-21,24H,3-7,14-19H2,1-2H3,(H,40,41).

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

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-(2-morpholin-4-ylethyl)indole-6-carboxylic acid has a molecular weight of 594.78 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-morpholin-4-ylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 58710267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).