N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C28H36N4O7S — CID 4580393

About N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 4580393) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 4580393
• Molecular Formula: C28H36N4O7S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: CCCCN(C)C(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C28H36N4O7S/c1-8-9-14-31(4)28(34)22(29-27(33)19-16-24(37-5)26(39-7)25(17-19)38-6)15-20-18-32(40(35,36)30(2)3)23-13-11-10-12-21(20)23/h10-13,15-18H,8-9,14H2,1-7H3,(H,29,33)
• InChIKey: AJTGXIKLXGGHNV-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 4580393) is N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is CCCCN(C)C(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is AJTGXIKLXGGHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O7S/c1-8-9-14-31(4)28(34)22(29-27(33)19-16-24(37-5)26(39-7)25(17-19)38-6)15-20-18-32(40(35,36)30(2)3)23-13-11-10-12-21(20)23/h10-13,15-18H,8-9,14H2,1-7H3,(H,29,33).

What are the key properties of N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?

N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 572.68 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4580393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).