N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

C32H33N5O5S — CID 4873728

About N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (PubChem CID 4873728) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• PubChem CID: 4873728
• Molecular Formula: C32H33N5O5S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NC(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCc1c[nH]c2ccc(C)cc12
• InChI: InChI=1S/C32H33N5O5S/c1-21-13-14-27-26(17-21)22(19-34-27)15-16-33-32(39)28(35-31(38)25-10-6-8-12-30(25)42-4)18-23-20-37(43(40,41)36(2)3)29-11-7-5-9-24(23)29/h5-14,17-20,34H,15-16H2,1-4H3,(H,33,39)(H,35,38)
• InChIKey: VVENCBAJZHSZFY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The IUPAC name of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide (CID 4873728) is N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The canonical SMILES for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)C(=O)NCCc1c[nH]c2ccc(C)cc12.

What is the InChIKey of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

The InChIKey is VVENCBAJZHSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-21-13-14-27-26(17-21)22(19-34-27)15-16-33-32(39)28(35-31(38)25-10-6-8-12-30(25)42-4)18-23-20-37(43(40,41)36(2)3)29-11-7-5-9-24(23)29/h5-14,17-20,34H,15-16H2,1-4H3,(H,33,39)(H,35,38).

What are the key properties of N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide?

N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide has a molecular weight of 599.71 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 4873728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).