[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C32H25Br2ClN4O4 — CID 126400791

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126400791) has the molecular formula C32H25Br2ClN4O4 and a molecular weight of 724.84 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126400791
• Molecular Formula: C32H25Br2ClN4O4
• Molecular Weight: 724.84 g/mol
• Exact Mass: 721.99
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2Cl)c1
• InChI: InChI=1S/C32H25Br2ClN4O4/c1-39(2)21-11-12-27-24(16-21)28(23-9-4-5-10-26(23)35)29(37-27)31(40)38-36-17-19-13-20(33)15-25(34)30(19)43-32(41)18-7-6-8-22(14-18)42-3/h4-17,37H,1-3H3,(H,38,40)
• InChIKey: XGZAEJDDJCCXKN-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 96.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	8.07
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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126400791) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2Cl)c1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The InChIKey is XGZAEJDDJCCXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Br2ClN4O4/c1-39(2)21-11-12-27-24(16-21)28(23-9-4-5-10-26(23)35)29(37-27)31(40)38-36-17-19-13-20(33)15-25(34)30(19)43-32(41)18-7-6-8-22(14-18)42-3/h4-17,37H,1-3H3,(H,38,40).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 724.84 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126400791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).