N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C34H28N4O4S — CID 19059467

About N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059467) has the molecular formula C34H28N4O4S and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19059467
• Molecular Formula: C34H28N4O4S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H28N4O4S/c1-22(39)23-11-13-26(14-12-23)36-32(40)21-43-28-17-15-27(16-18-28)37-34(42)31(38-33(41)24-7-3-2-4-8-24)19-25-20-35-30-10-6-5-9-29(25)30/h2-20,35H,21H2,1H3,(H,36,40)(H,37,42)(H,38,41)/b31-19-
• InChIKey: PNAAFFYMVDMNJX-DXJNIWACSA-N
• XLogP: 6.51
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	6.51
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-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19059467) is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)cc2)cc1.

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

The InChIKey is PNAAFFYMVDMNJX-DXJNIWACSA-N. The full InChI is InChI=1S/C34H28N4O4S/c1-22(39)23-11-13-26(14-12-23)36-32(40)21-43-28-17-15-27(16-18-28)37-34(42)31(38-33(41)24-7-3-2-4-8-24)19-25-20-35-30-10-6-5-9-29(25)30/h2-20,35H,21H2,1H3,(H,36,40)(H,37,42)(H,38,41)/b31-19-.

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

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 588.69 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).