N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C36H34N4O5S — CID 19315855

About N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315855) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315855
• Molecular Formula: C36H34N4O5S
• Molecular Weight: 634.76 g/mol
• Exact Mass: 634.22
• IUPAC Name: N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(OC)cc1OC
• InChI: InChI=1S/C36H34N4O5S/c1-4-33(36(43)39-30-18-17-26(44-2)21-32(30)45-3)46-27-14-10-13-25(20-27)38-35(42)31(40-34(41)23-11-6-5-7-12-23)19-24-22-37-29-16-9-8-15-28(24)29/h5-22,33,37H,4H2,1-3H3,(H,38,42)(H,39,43)(H,40,41)/b31-19-
• InChIKey: PTKYNDUIMDXCOK-DXJNIWACSA-N
• XLogP: 7.10
• TPSA: 121.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
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-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315855) is N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(OC)cc1OC.

What is the InChIKey of N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PTKYNDUIMDXCOK-DXJNIWACSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-4-33(36(43)39-30-18-17-26(44-2)21-32(30)45-3)46-27-14-10-13-25(20-27)38-35(42)31(40-34(41)23-11-6-5-7-12-23)19-24-22-37-29-16-9-8-15-28(24)29/h5-22,33,37H,4H2,1-3H3,(H,38,42)(H,39,43)(H,40,41)/b31-19-.

What are the key properties of N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 634.76 g/mol, XLogP of 7.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2,4-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).