3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

C35H35FN4O4S — CID 11614280

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11614280) has the molecular formula C35H35FN4O4S and a molecular weight of 626.75 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• PubChem CID: 11614280
• Molecular Formula: C35H35FN4O4S
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.24
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• SMILES: Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc(F)c3n2)s1
• InChI: InChI=1S/C35H35FN4O4S/c1-20-34(45-21(2)37-20)28-11-9-23-16-25(17-27(36)32(23)38-28)33-31(22-6-4-3-5-7-22)26-10-8-24(35(42)43)18-29(26)40(33)19-30(41)39-12-14-44-15-13-39/h8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,42,43)
• InChIKey: VHLQPTNKZSQUGB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.34
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)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11614280) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc(F)c3n2)s1.

What is the InChIKey of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

The InChIKey is VHLQPTNKZSQUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4S/c1-20-34(45-21(2)37-20)28-11-9-23-16-25(17-27(36)32(23)38-28)33-31(22-6-4-3-5-7-22)26-10-8-24(35(42)43)18-29(26)40(33)19-30(41)39-12-14-44-15-13-39/h8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,42,43).

What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid?

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 626.75 g/mol, XLogP of 7.34, 6 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)-8-fluoroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11614280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).