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

C31H21BrN4O4 — CID 126400756

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

[4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126400756) has the molecular formula C31H21BrN4O4 and a molecular weight of 593.44 g/mol. Its IUPAC name is [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126400756
• Molecular Formula: C31H21BrN4O4
• Molecular Weight: 593.44 g/mol
• Exact Mass: 592.07
• IUPAC Name: [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)c1
• InChI: InChI=1S/C31H21BrN4O4/c1-39-24-11-5-9-20(16-24)31(38)40-26-14-13-23(32)15-22(26)18-34-36-30(37)29-27(19-7-3-2-4-8-19)25-12-6-10-21(17-33)28(25)35-29/h2-16,18,35H,1H3,(H,36,37)
• InChIKey: XCOVJHHIIZKOTC-UHFFFAOYSA-N
• XLogP: 6.46
• 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	593.44
LogP ≤ 5	6.46
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-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126400756) is [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(C#N)cccc3c2-c2ccccc2)c1.

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

The InChIKey is XCOVJHHIIZKOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN4O4/c1-39-24-11-5-9-20(16-24)31(38)40-26-14-13-23(32)15-22(26)18-34-36-30(37)29-27(19-7-3-2-4-8-19)25-12-6-10-21(17-33)28(25)35-29/h2-16,18,35H,1H3,(H,36,37).

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

[4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 593.44 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126400756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).