4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C35H40N4O6S — CID 18637389

About 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 18637389) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
• PubChem CID: 18637389
• Molecular Formula: C35H40N4O6S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.27
• IUPAC Name: 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
• SMILES: CCCNC(=O)/C(C)=C/c1ccc2[nH]cc(C(CC(=O)N(C)C)c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
• InChI: InChI=1S/C35H40N4O6S/c1-7-16-36-34(41)23(3)17-24-12-15-30-28(18-24)29(21-37-30)27(20-33(40)39(4)5)26-14-13-25(19-31(26)45-6)35(42)38-46(43,44)32-11-9-8-10-22(32)2/h8-15,17-19,21,27,37H,7,16,20H2,1-6H3,(H,36,41)(H,38,42)/b23-17+
• InChIKey: XJAFJBGBRBYQKP-HAVVHWLPSA-N
• XLogP: 5.14
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	5.14
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 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?

The IUPAC name of 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 18637389) is 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

What is the SMILES notation for 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?

The canonical SMILES for 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is CCCNC(=O)/C(C)=C/c1ccc2[nH]cc(C(CC(=O)N(C)C)c3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1.

What is the InChIKey of 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?

The InChIKey is XJAFJBGBRBYQKP-HAVVHWLPSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-7-16-36-34(41)23(3)17-24-12-15-30-28(18-24)29(21-37-30)27(20-33(40)39(4)5)26-14-13-25(19-31(26)45-6)35(42)38-46(43,44)32-11-9-8-10-22(32)2/h8-15,17-19,21,27,37H,7,16,20H2,1-6H3,(H,36,41)(H,38,42)/b23-17+.

What are the key properties of 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?

4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 644.79 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(dimethylamino)-1-[5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1H-indol-3-yl]-3-oxopropyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 18637389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).