3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid

C34H33N3O4S — CID 11556067

About 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid (PubChem CID 11556067) has the molecular formula C34H33N3O4S and a molecular weight of 579.72 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid
• PubChem CID: 11556067
• Molecular Formula: C34H33N3O4S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cccs5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1
• InChI: InChI=1S/C34H33N3O4S/c38-31(36-14-16-41-17-15-36)21-37-29-20-25(34(39)40)8-11-26(29)32(22-5-2-1-3-6-22)33(37)24-10-12-27-23(19-24)9-13-28(35-27)30-7-4-18-42-30/h4,7-13,18-20,22H,1-3,5-6,14-17,21H2,(H,39,40)
• InChIKey: YHVKUEUEXRQGKS-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid (CID 11556067) is 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc4nc(-c5cccs5)ccc4c3)n(CC(=O)N3CCOCC3)c2c1.

What is the InChIKey of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid?

The InChIKey is YHVKUEUEXRQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4S/c38-31(36-14-16-41-17-15-36)21-37-29-20-25(34(39)40)8-11-26(29)32(22-5-2-1-3-6-22)33(37)24-10-12-27-23(19-24)9-13-28(35-27)30-7-4-18-42-30/h4,7-13,18-20,22H,1-3,5-6,14-17,21H2,(H,39,40).

What are the key properties of 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid?

3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid has a molecular weight of 579.72 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-(2-thiophen-2-ylquinolin-6-yl)indole-6-carboxylic acid is sourced from PubChem (CID 11556067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).