N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H30FN3O3S — CID 22193375

About N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22193375) has the molecular formula C36H30FN3O3S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22193375
• Molecular Formula: C36H30FN3O3S
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.20
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H30FN3O3S/c37-26-16-14-24(15-17-26)22-31(39-35(42)25-8-2-1-3-9-25)36(43)38-27-18-20-28(21-19-27)44-23-34(41)40-32-12-6-4-10-29(32)30-11-5-7-13-33(30)40/h1-4,6,8-10,12,14-22H,5,7,11,13,23H2,(H,38,43)(H,39,42)/b31-22-
• InChIKey: DQIRXUVKTORFTN-VAMRJTSQSA-N
• XLogP: 7.50
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22193375) is N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DQIRXUVKTORFTN-VAMRJTSQSA-N. The full InChI is InChI=1S/C36H30FN3O3S/c37-26-16-14-24(15-17-26)22-31(39-35(42)25-8-2-1-3-9-25)36(43)38-27-18-20-28(21-19-27)44-23-34(41)40-32-12-6-4-10-29(32)30-11-5-7-13-33(30)40/h1-4,6,8-10,12,14-22H,5,7,11,13,23H2,(H,38,43)(H,39,42)/b31-22-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 603.72 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).