[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate

C32H24N4O4 — CID 126402651

About [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate

[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 126402651) has the molecular formula C32H24N4O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
• PubChem CID: 126402651
• Molecular Formula: C32H24N4O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.18
• IUPAC Name: [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C32H24N4O4/c1-20-8-6-11-23(16-20)32(38)40-26-15-14-21(17-27(26)39-2)19-34-36-31(37)30-28(22-9-4-3-5-10-22)25-13-7-12-24(18-33)29(25)35-30/h3-17,19,35H,1-2H3,(H,36,37)
• InChIKey: QPOGMIJXELVDPG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 116.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?

The IUPAC name of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 126402651) is [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.

What is the SMILES notation for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?

The canonical SMILES for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)ccc1OC(=O)c1cccc(C)c1.

What is the InChIKey of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?

The InChIKey is QPOGMIJXELVDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O4/c1-20-8-6-11-23(16-20)32(38)40-26-15-14-21(17-27(26)39-2)19-34-36-31(37)30-28(22-9-4-3-5-10-22)25-13-7-12-24(18-33)29(25)35-30/h3-17,19,35H,1-2H3,(H,36,37).

What are the key properties of [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?

[4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 528.57 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 126402651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).