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

C36H30ClN3O3S — CID 19301775

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

N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19301775) has the molecular formula C36H30ClN3O3S and a molecular weight of 620.17 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[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-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19301775
• Molecular Formula: C36H30ClN3O3S
• Molecular Weight: 620.17 g/mol
• Exact Mass: 619.17
• IUPAC Name: N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H30ClN3O3S/c37-30-18-7-4-13-25(30)21-31(39-35(42)24-11-2-1-3-12-24)36(43)38-26-14-10-15-27(22-26)44-23-34(41)40-32-19-8-5-16-28(32)29-17-6-9-20-33(29)40/h1-5,7-8,10-16,18-19,21-22H,6,9,17,20,23H2,(H,38,43)(H,39,42)/b31-21-
• InChIKey: MGNAPRXCFBCJTM-YQYKVWLJSA-N
• XLogP: 8.02
• 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	620.17
LogP ≤ 5	8.02
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-(2-chlorophenyl)-3-oxo-3-[3-[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-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19301775) is N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[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-(2-chlorophenyl)-3-oxo-3-[3-[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-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)c1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1.

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

The InChIKey is MGNAPRXCFBCJTM-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H30ClN3O3S/c37-30-18-7-4-13-25(30)21-31(39-35(42)24-11-2-1-3-12-24)36(43)38-26-14-10-15-27(22-26)44-23-34(41)40-32-19-8-5-16-28(32)29-17-6-9-20-33(29)40/h1-5,7-8,10-16,18-19,21-22H,6,9,17,20,23H2,(H,38,43)(H,39,42)/b31-21-.

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

N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 620.17 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).