N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H29N5O5S — CID 19059354

About N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059354) has the molecular formula C38H29N5O5S and a molecular weight of 667.75 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19059354
• Molecular Formula: C38H29N5O5S
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.19
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C38H29N5O5S/c44-36(26-11-5-2-6-12-26)42-34(23-27-24-39-33-14-8-7-13-32(27)33)37(45)40-29-17-21-31(22-18-29)49-35(25-9-3-1-4-10-25)38(46)41-28-15-19-30(20-16-28)43(47)48/h1-24,35,39H,(H,40,45)(H,41,46)(H,42,44)/b34-23-
• InChIKey: ROCOCVDUKNEPLD-XSVYLIDLSA-N
• XLogP: 7.96
• TPSA: 146.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19059354) is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1.

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

The InChIKey is ROCOCVDUKNEPLD-XSVYLIDLSA-N. The full InChI is InChI=1S/C38H29N5O5S/c44-36(26-11-5-2-6-12-26)42-34(23-27-24-39-33-14-8-7-13-32(27)33)37(45)40-29-17-21-31(22-18-29)49-35(25-9-3-1-4-10-25)38(46)41-28-15-19-30(20-16-28)43(47)48/h1-24,35,39H,(H,40,45)(H,41,46)(H,42,44)/b34-23-.

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

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 667.75 g/mol, XLogP of 7.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).