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

C33H28N4O3S — CID 19315772

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

N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315772) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315772
• Molecular Formula: C33H28N4O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.19
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C33H28N4O3S/c1-22-9-7-12-25(17-22)35-31(38)21-41-27-14-8-13-26(19-27)36-33(40)30(37-32(39)23-10-3-2-4-11-23)18-24-20-34-29-16-6-5-15-28(24)29/h2-20,34H,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b30-18-
• InChIKey: XJOPKHDJYKOGHB-YKQZZPSBSA-N
• XLogP: 6.62
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.62
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-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315772) is N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is XJOPKHDJYKOGHB-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-22-9-7-12-25(17-22)35-31(38)21-41-27-14-8-13-26(19-27)36-33(40)30(37-32(39)23-10-3-2-4-11-23)18-24-20-34-29-16-6-5-15-28(24)29/h2-20,34H,21H2,1H3,(H,35,38)(H,36,40)(H,37,39)/b30-18-.

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

N-[(Z)-1-(1H-indol-3-yl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 560.68 g/mol, XLogP of 6.62, 9 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-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).