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

C32H35N3O5S — CID 19870554

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

3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 19870554) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
• PubChem CID: 19870554
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
• SMILES: CCCNC(=O)/C(C)=C\c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
• InChI: InChI=1S/C32H35N3O5S/c1-6-15-33-31(36)22(3)16-23-11-14-28-27(17-23)26(20-35(28)4)18-24-12-13-25(19-29(24)40-5)32(37)34-41(38,39)30-10-8-7-9-21(30)2/h7-14,16-17,19-20H,6,15,18H2,1-5H3,(H,33,36)(H,34,37)/b22-16-
• InChIKey: XZEKBKTXXNHVJY-JWGURIENSA-N
• XLogP: 5.13
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide?

The IUPAC name of 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide (CID 19870554) is 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide.

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

The canonical SMILES for 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is CCCNC(=O)/C(C)=C\c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C.

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

The InChIKey is XZEKBKTXXNHVJY-JWGURIENSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-6-15-33-31(36)22(3)16-23-11-14-28-27(17-23)26(20-35(28)4)18-24-12-13-25(19-29(24)40-5)32(37)34-41(38,39)30-10-8-7-9-21(30)2/h7-14,16-17,19-20H,6,15,18H2,1-5H3,(H,33,36)(H,34,37)/b22-16-.

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

3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 573.72 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 19870554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).