N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C39H32N4O4S — CID 19320025

About N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320025) has the molecular formula C39H32N4O4S and a molecular weight of 652.78 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320025
• Molecular Formula: C39H32N4O4S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.21
• IUPAC Name: N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc3cc[nH]c3c2)c2ccccc2)c1
• InChI: InChI=1S/C39H32N4O4S/c1-47-35-18-9-8-15-29(35)23-34(43-37(44)28-13-6-3-7-14-28)38(45)41-30-16-10-17-32(24-30)48-36(27-11-4-2-5-12-27)39(46)42-31-20-19-26-21-22-40-33(26)25-31/h2-25,36,40H,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-23+
• InChIKey: AJFFMDCVCVCHRH-PPFNPFNJSA-N
• XLogP: 8.06
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320025) is N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2ccc3cc[nH]c3c2)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AJFFMDCVCVCHRH-PPFNPFNJSA-N. The full InChI is InChI=1S/C39H32N4O4S/c1-47-35-18-9-8-15-29(35)23-34(43-37(44)28-13-6-3-7-14-28)38(45)41-30-16-10-17-32(24-30)48-36(27-11-4-2-5-12-27)39(46)42-31-20-19-26-21-22-40-33(26)25-31/h2-25,36,40H,1H3,(H,41,45)(H,42,46)(H,43,44)/b34-23+.

What are the key properties of N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.78 g/mol, XLogP of 8.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).