N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C40H34N4O5S — CID 19315929

About N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315929) has the molecular formula C40H34N4O5S and a molecular weight of 682.80 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315929
• Molecular Formula: C40H34N4O5S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.22
• IUPAC Name: N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc(OC)c1
• InChI: InChI=1S/C40H34N4O5S/c1-48-31-21-30(22-32(24-31)49-2)43-40(47)37(26-12-5-3-6-13-26)50-33-17-11-16-29(23-33)42-39(46)36(44-38(45)27-14-7-4-8-15-27)20-28-25-41-35-19-10-9-18-34(28)35/h3-25,37,41H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b36-20-
• InChIKey: UUYMVHOTRVJMAX-QJOVZPHJSA-N
• XLogP: 8.07
• TPSA: 121.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	8.07
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-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315929) is N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)c2ccccc2)cc(OC)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is UUYMVHOTRVJMAX-QJOVZPHJSA-N. The full InChI is InChI=1S/C40H34N4O5S/c1-48-31-21-30(22-32(24-31)49-2)43-40(47)37(26-12-5-3-6-13-26)50-33-17-11-16-29(23-33)42-39(46)36(44-38(45)27-14-7-4-8-15-27)20-28-25-41-35-19-10-9-18-34(28)35/h3-25,37,41H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b36-20-.

What are the key properties of N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 682.80 g/mol, XLogP of 8.07, 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-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).