methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate

C30H40N4O6S — CID 59549051

About methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate

methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate (PubChem CID 59549051) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
• PubChem CID: 59549051
• Molecular Formula: C30H40N4O6S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC(=O)NCCCCN(C)S(N)(=O)=O)c2c1
• InChI: InChI=1S/C30H40N4O6S/c1-33(41(31,37)38)18-8-7-17-32-27(35)20-34-26-19-23(30(36)40-3)13-16-25(26)28(21-9-5-4-6-10-21)29(34)22-11-14-24(39-2)15-12-22/h11-16,19,21H,4-10,17-18,20H2,1-3H3,(H,32,35)(H2,31,37,38)
• InChIKey: UWUQKQQZIHCCOM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate?

The IUPAC name of methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate (CID 59549051) is methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate.

What is the SMILES notation for methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate?

The canonical SMILES for methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OC)cc3)n(CC(=O)NCCCCN(C)S(N)(=O)=O)c2c1.

What is the InChIKey of methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate?

The InChIKey is UWUQKQQZIHCCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-33(41(31,37)38)18-8-7-17-32-27(35)20-34-26-19-23(30(36)40-3)13-16-25(26)28(21-9-5-4-6-10-21)29(34)22-11-14-24(39-2)15-12-22/h11-16,19,21H,4-10,17-18,20H2,1-3H3,(H,32,35)(H2,31,37,38).

What are the key properties of methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate?

methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate has a molecular weight of 584.74 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 59549051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).