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

C34H28BrFN4O3S — CID 19315824

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

N-[(Z)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315824) has the molecular formula C34H28BrFN4O3S and a molecular weight of 671.59 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-bromo-2-fluoroanilino)-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-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315824
• Molecular Formula: C34H28BrFN4O3S
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.10
• IUPAC Name: N-[(Z)-3-[3-[1-(4-bromo-2-fluoroanilino)-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(Br)cc1F
• InChI: InChI=1S/C34H28BrFN4O3S/c1-2-31(34(43)39-29-16-15-23(35)18-27(29)36)44-25-12-8-11-24(19-25)38-33(42)30(40-32(41)21-9-4-3-5-10-21)17-22-20-37-28-14-7-6-13-26(22)28/h3-20,31,37H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b30-17-
• InChIKey: UBOWVPLVQXCIMM-LQNQUEJISA-N
• XLogP: 7.99
• 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	671.59
LogP ≤ 5	7.99
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-(4-bromo-2-fluoroanilino)-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-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315824) is N-[(Z)-3-[3-[1-(4-bromo-2-fluoroanilino)-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-(4-bromo-2-fluoroanilino)-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-(4-bromo-2-fluoroanilino)-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(Br)cc1F.

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

The InChIKey is UBOWVPLVQXCIMM-LQNQUEJISA-N. The full InChI is InChI=1S/C34H28BrFN4O3S/c1-2-31(34(43)39-29-16-15-23(35)18-27(29)36)44-25-12-8-11-24(19-25)38-33(42)30(40-32(41)21-9-4-3-5-10-21)17-22-20-37-28-14-7-6-13-26(22)28/h3-20,31,37H,2H2,1H3,(H,38,42)(H,39,43)(H,40,41)/b30-17-.

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

N-[(Z)-3-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 671.59 g/mol, XLogP of 7.99, 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-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).