[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C31H23Br2N3O3 — CID 126400272

About [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126400272) has the molecular formula C31H23Br2N3O3 and a molecular weight of 645.35 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 126400272
• Molecular Formula: C31H23Br2N3O3
• Molecular Weight: 645.35 g/mol
• Exact Mass: 643.01
• IUPAC Name: [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)c1
• InChI: InChI=1S/C31H23Br2N3O3/c1-18-8-6-12-21(14-18)31(38)39-29-22(15-23(32)16-25(29)33)17-34-36-30(37)28-26(20-10-4-3-5-11-20)24-13-7-9-19(2)27(24)35-28/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: RAXYDANNGJAQRW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.35
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126400272) is [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The canonical SMILES for [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)c1.

What is the InChIKey of [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The InChIKey is RAXYDANNGJAQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Br2N3O3/c1-18-8-6-12-21(14-18)31(38)39-29-22(15-23(32)16-25(29)33)17-34-36-30(37)28-26(20-10-4-3-5-11-20)24-13-7-9-19(2)27(24)35-28/h3-17,35H,1-2H3,(H,36,37).

What are the key properties of [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

[2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 645.35 g/mol, XLogP of 7.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126400272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).