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

C31H25N3O4 — CID 126402058

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

[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126402058) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 126402058
• Molecular Formula: C31H25N3O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H25N3O4/c1-20-12-15-23(16-13-20)31(36)38-26-17-14-21(18-27(26)37-2)19-32-34-30(35)29-28(22-8-4-3-5-9-22)24-10-6-7-11-25(24)33-29/h3-19,33H,1-2H3,(H,34,35)
• InChIKey: KRNKOEKJPQEIHU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126402058) is [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(C)cc1.

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

The InChIKey is KRNKOEKJPQEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4/c1-20-12-15-23(16-13-20)31(36)38-26-17-14-21(18-27(26)37-2)19-32-34-30(35)29-28(22-8-4-3-5-9-22)24-10-6-7-11-25(24)33-29/h3-19,33H,1-2H3,(H,34,35).

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

[2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 503.56 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126402058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).