N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H28Cl2N4O3S — CID 19319359

About N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319359) has the molecular formula C34H28Cl2N4O3S and a molecular weight of 643.60 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319359
• Molecular Formula: C34H28Cl2N4O3S
• Molecular Weight: 643.60 g/mol
• Exact Mass: 642.13
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2cc[nH]c2c1
• InChI: InChI=1S/C34H28Cl2N4O3S/c1-2-30(34(43)39-25-15-14-21-16-17-37-28(21)20-25)44-26-12-7-11-24(19-26)38-33(42)29(18-23-10-6-13-27(35)31(23)36)40-32(41)22-8-4-3-5-9-22/h3-20,30,37H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b29-18+
• InChIKey: TYPVCXKQIFCWCH-RDRPBHBLSA-N
• XLogP: 8.39
• 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	643.60
LogP ≤ 5	8.39
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-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319359) is N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2cc[nH]c2c1.

What is the InChIKey of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is TYPVCXKQIFCWCH-RDRPBHBLSA-N. The full InChI is InChI=1S/C34H28Cl2N4O3S/c1-2-30(34(43)39-25-15-14-21-16-17-37-28(21)20-25)44-26-12-7-11-24(19-26)38-33(42)29(18-23-10-6-13-27(35)31(23)36)40-32(41)22-8-4-3-5-9-22/h3-20,30,37H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b29-18+.

What are the key properties of N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 643.60 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).