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

C34H29FN4O3S — CID 19315864

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

N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315864) has the molecular formula C34H29FN4O3S and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-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-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315864
• Molecular Formula: C34H29FN4O3S
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[(Z)-3-[3-[1-(4-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(F)cc1
• InChI: InChI=1S/C34H29FN4O3S/c1-2-31(34(42)37-25-17-15-24(35)16-18-25)43-27-12-8-11-26(20-27)38-33(41)30(39-32(40)22-9-4-3-5-10-22)19-23-21-36-29-14-7-6-13-28(23)29/h3-21,31,36H,2H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b30-19-
• InChIKey: SACFTLAPYJTHCQ-FSGOGVSDSA-N
• XLogP: 7.23
• TPSA: 103.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	7.23
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-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-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19315864) is N-[(Z)-3-[3-[1-(4-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-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-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(F)cc1.

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

The InChIKey is SACFTLAPYJTHCQ-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H29FN4O3S/c1-2-31(34(42)37-25-17-15-24(35)16-18-25)43-27-12-8-11-26(20-27)38-33(41)30(39-32(40)22-9-4-3-5-10-22)19-23-21-36-29-14-7-6-13-28(23)29/h3-21,31,36H,2H2,1H3,(H,37,42)(H,38,41)(H,39,40)/b30-19-.

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

N-[(Z)-3-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 592.70 g/mol, XLogP of 7.23, 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-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).