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

C35H31ClN4O3S — CID 19315830

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

N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315830) has the molecular formula C35H31ClN4O3S and a molecular weight of 623.18 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315830
• Molecular Formula: C35H31ClN4O3S
• Molecular Weight: 623.18 g/mol
• Exact Mass: 622.18
• IUPAC Name: N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C35H31ClN4O3S/c1-3-32(35(43)39-26-17-16-22(2)29(36)20-26)44-27-13-9-12-25(19-27)38-34(42)31(40-33(41)23-10-5-4-6-11-23)18-24-21-37-30-15-8-7-14-28(24)30/h4-21,32,37H,3H2,1-2H3,(H,38,42)(H,39,43)(H,40,41)/b31-18-
• InChIKey: ULRWAYLJEUTWGG-MNBJERMJSA-N
• XLogP: 8.05
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.18
LogP ≤ 5	8.05
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)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315830) is N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is ULRWAYLJEUTWGG-MNBJERMJSA-N. The full InChI is InChI=1S/C35H31ClN4O3S/c1-3-32(35(43)39-26-17-16-22(2)29(36)20-26)44-27-13-9-12-25(19-27)38-34(42)31(40-33(41)23-10-5-4-6-11-23)18-24-21-37-30-15-8-7-14-28(24)30/h4-21,32,37H,3H2,1-2H3,(H,38,42)(H,39,43)(H,40,41)/b31-18-.

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

N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 623.18 g/mol, XLogP of 8.05, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).