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

C35H37N4O4S+ — CID 143261915

About 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (PubChem CID 143261915) has the molecular formula C35H37N4O4S+ and a molecular weight of 609.77 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
• PubChem CID: 143261915
• Molecular Formula: C35H37N4O4S+
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.25
• IUPAC Name: 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)ccc3[nH+]2)s1
• InChI: InChI=1S/C35H36N4O4S/c1-21-34(44-22(2)36-21)29-13-9-24-18-25(10-12-28(24)37-29)33-32(23-6-4-3-5-7-23)27-11-8-26(35(41)42)19-30(27)39(33)20-31(40)38-14-16-43-17-15-38/h8-13,18-19,23H,3-7,14-17,20H2,1-2H3,(H,41,42)/p+1
• InChIKey: RPQDKQPLWFGMBN-UHFFFAOYSA-O
• XLogP: 6.62
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid (CID 143261915) is 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)quinolin-1-ium-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)quinolin-1-ium-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)ccc3[nH+]2)s1.

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

The InChIKey is RPQDKQPLWFGMBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36N4O4S/c1-21-34(44-22(2)36-21)29-13-9-24-18-25(10-12-28(24)37-29)33-32(23-6-4-3-5-7-23)27-11-8-26(35(41)42)19-30(27)39(33)20-31(40)38-14-16-43-17-15-38/h8-13,18-19,23H,3-7,14-17,20H2,1-2H3,(H,41,42)/p+1.

What are the key properties of 3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-1-ium-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)quinolin-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid has a molecular weight of 609.77 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-ium-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid is sourced from PubChem (CID 143261915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).