N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H32N4O3S — CID 19059390

About N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059390) has the molecular formula C39H32N4O3S and a molecular weight of 636.78 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19059390
• Molecular Formula: C39H32N4O3S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C39H32N4O3S/c1-26-12-8-10-18-33(26)42-39(46)36(27-13-4-2-5-14-27)47-31-22-20-30(21-23-31)41-38(45)35(43-37(44)28-15-6-3-7-16-28)24-29-25-40-34-19-11-9-17-32(29)34/h2-25,36,40H,1H3,(H,41,45)(H,42,46)(H,43,44)/b35-24-
• InChIKey: NRCIQFHAFHFFTE-BGDIREAQSA-N
• XLogP: 8.36
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19059390) is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is NRCIQFHAFHFFTE-BGDIREAQSA-N. The full InChI is InChI=1S/C39H32N4O3S/c1-26-12-8-10-18-33(26)42-39(46)36(27-13-4-2-5-14-27)47-31-22-20-30(21-23-31)41-38(45)35(43-37(44)28-15-6-3-7-16-28)24-29-25-40-34-19-11-9-17-32(29)34/h2-25,36,40H,1H3,(H,41,45)(H,42,46)(H,43,44)/b35-24-.

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

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 636.78 g/mol, XLogP of 8.36, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).