3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid

C30H40N4O6S — CID 67236217

About 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid

3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid (PubChem CID 67236217) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
• PubChem CID: 67236217
• Molecular Formula: C30H40N4O6S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
• SMILES: CN(CCCCCNC(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C)S(N)(=O)=O
• InChI: InChI=1S/C30H40N4O6S/c1-33(41(31,38)39)18-10-4-9-17-32-27(35)20-40-26-14-8-7-13-24(26)29-28(21-11-5-3-6-12-21)23-16-15-22(30(36)37)19-25(23)34(29)2/h7-8,13-16,19,21H,3-6,9-12,17-18,20H2,1-2H3,(H,32,35)(H,36,37)(H2,31,38,39)
• InChIKey: YOOWLAJWUZNECG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The IUPAC name of 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid (CID 67236217) is 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid.

What is the SMILES notation for 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The canonical SMILES for 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid is CN(CCCCCNC(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C)S(N)(=O)=O.

What is the InChIKey of 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The InChIKey is YOOWLAJWUZNECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-33(41(31,38)39)18-10-4-9-17-32-27(35)20-40-26-14-8-7-13-24(26)29-28(21-11-5-3-6-12-21)23-16-15-22(30(36)37)19-25(23)34(29)2/h7-8,13-16,19,21H,3-6,9-12,17-18,20H2,1-2H3,(H,32,35)(H,36,37)(H2,31,38,39).

What are the key properties of 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid has a molecular weight of 584.74 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 67236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).