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

C34H30N4O3S — CID 19315701

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

N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315701) has the molecular formula C34H30N4O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315701
• Molecular Formula: C34H30N4O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.20
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C34H30N4O3S/c1-22-15-17-26(18-16-22)36-32(39)23(2)42-28-12-8-11-27(20-28)37-34(41)31(38-33(40)24-9-4-3-5-10-24)19-25-21-35-30-14-7-6-13-29(25)30/h3-21,23,35H,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b31-19-
• InChIKey: YFJPCHWIGLFUSC-DXJNIWACSA-N
• XLogP: 7.01
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	7.01
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-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315701) is N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)cc1.

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

The InChIKey is YFJPCHWIGLFUSC-DXJNIWACSA-N. The full InChI is InChI=1S/C34H30N4O3S/c1-22-15-17-26(18-16-22)36-32(39)23(2)42-28-12-8-11-27(20-28)37-34(41)31(38-33(40)24-9-4-3-5-10-24)19-25-21-35-30-14-7-6-13-29(25)30/h3-21,23,35H,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b31-19-.

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

N-[(Z)-1-(1H-indol-3-yl)-3-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 574.71 g/mol, XLogP of 7.01, 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-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).