2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid

C32H31N5O5S — CID 170417854

About 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid

2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170417854) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170417854
• Molecular Formula: C32H31N5O5S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CCCCc1nc2cc(C(=O)O)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12
• InChI: InChI=1S/C32H31N5O5S/c1-4-5-14-30-33-25-17-22(32(38)39)15-16-27(25)37(30)19-23-18-36(26-11-7-6-10-24(23)26)28-12-8-9-13-29(28)43(40,41)35-31-20(2)21(3)42-34-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,34,35)(H,38,39)
• InChIKey: ICAAQGVYXHLEFM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 132.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid (CID 170417854) is 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid is CCCCc1nc2cc(C(=O)O)ccc2n1Cc1cn(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c2ccccc12.

What is the InChIKey of 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ICAAQGVYXHLEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-4-5-14-30-33-25-17-22(32(38)39)15-16-27(25)37(30)19-23-18-36(26-11-7-6-10-24(23)26)28-12-8-9-13-29(28)43(40,41)35-31-20(2)21(3)42-34-31/h6-13,15-18H,4-5,14,19H2,1-3H3,(H,34,35)(H,38,39).

What are the key properties of 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid?

2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 597.70 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[1-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]indol-3-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170417854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).