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

C35H35N5O6S — CID 11549185

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-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-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 11549185) has the molecular formula C35H35N5O6S and a molecular weight of 653.76 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-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-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• PubChem CID: 11549185
• Molecular Formula: C35H35N5O6S
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.23
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-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([N+](=O)[O-])c3n2)s1
• InChI: InChI=1S/C35H35N5O6S/c1-20-34(47-21(2)36-20)27-11-9-23-16-25(18-29(40(44)45)32(23)37-27)33-31(22-6-4-3-5-7-22)26-10-8-24(35(42)43)17-28(26)39(33)19-30(41)38-12-14-46-15-13-38/h8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,42,43)
• InChIKey: OVKWILLGAMYXLN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 140.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-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-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 11549185) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-nitroquinolin-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-nitroquinolin-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-nitroquinolin-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([N+](=O)[O-])c3n2)s1.

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

The InChIKey is OVKWILLGAMYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O6S/c1-20-34(47-21(2)36-20)27-11-9-23-16-25(18-29(40(44)45)32(23)37-27)33-31(22-6-4-3-5-7-22)26-10-8-24(35(42)43)17-28(26)39(33)19-30(41)38-12-14-46-15-13-38/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-nitroquinolin-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-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 653.76 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-nitroquinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11549185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).