3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide

C34H37N3O5S — CID 19870628

About 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide

3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 19870628) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
• PubChem CID: 19870628
• Molecular Formula: C34H37N3O5S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.25
• IUPAC Name: 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
• SMILES: C=CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(/C=C(/C)C(=O)NCCC)ccc21
• InChI: InChI=1S/C34H37N3O5S/c1-6-16-35-33(38)24(4)18-25-12-15-30-29(19-25)28(22-37(30)17-7-2)20-26-13-14-27(21-31(26)42-5)34(39)36-43(40,41)32-11-9-8-10-23(32)3/h7-15,18-19,21-22H,2,6,16-17,20H2,1,3-5H3,(H,35,38)(H,36,39)/b24-18-
• InChIKey: WEOWVHWPMOMXLV-MOHJPFBDSA-N
• XLogP: 5.78
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?

The IUPAC name of 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (CID 19870628) is 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.

What is the SMILES notation for 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?

The canonical SMILES for 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is C=CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(/C=C(/C)C(=O)NCCC)ccc21.

What is the InChIKey of 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?

The InChIKey is WEOWVHWPMOMXLV-MOHJPFBDSA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-6-16-35-33(38)24(4)18-25-12-15-30-29(19-25)28(22-37(30)17-7-2)20-26-13-14-27(21-31(26)42-5)34(39)36-43(40,41)32-11-9-8-10-23(32)3/h7-15,18-19,21-22H,2,6,16-17,20H2,1,3-5H3,(H,35,38)(H,36,39)/b24-18-.

What are the key properties of 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?

3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 599.75 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]-1-prop-2-enylindol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 19870628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).