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

C43H37N3O4S — CID 19301903

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19301903) has the molecular formula C43H37N3O4S and a molecular weight of 691.85 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19301903
• Molecular Formula: C43H37N3O4S
• Molecular Weight: 691.85 g/mol
• Exact Mass: 691.25
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C43H37N3O4S/c47-41(46-39-20-9-7-18-36(39)37-19-8-10-21-40(37)46)29-51-35-17-11-16-33(27-35)44-43(49)38(45-42(48)32-14-5-2-6-15-32)26-30-22-24-34(25-23-30)50-28-31-12-3-1-4-13-31/h1-7,9,11-18,20,22-27H,8,10,19,21,28-29H2,(H,44,49)(H,45,48)/b38-26-
• InChIKey: AIXCOPBANIBRPC-HBAMXUDRSA-N
• XLogP: 8.94
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.85
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19301903) is N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)c1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.

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

The InChIKey is AIXCOPBANIBRPC-HBAMXUDRSA-N. The full InChI is InChI=1S/C43H37N3O4S/c47-41(46-39-20-9-7-18-36(39)37-19-8-10-21-40(37)46)29-51-35-17-11-16-33(27-35)44-43(49)38(45-42(48)32-14-5-2-6-15-32)26-30-22-24-34(25-23-30)50-28-31-12-3-1-4-13-31/h1-7,9,11-18,20,22-27H,8,10,19,21,28-29H2,(H,44,49)(H,45,48)/b38-26-.

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

N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 691.85 g/mol, XLogP of 8.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).