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

C29H17Br2ClN4O5 — CID 126400101

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

[4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126400101) has the molecular formula C29H17Br2ClN4O5 and a molecular weight of 696.74 g/mol. Its IUPAC name is [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126400101
• Molecular Formula: C29H17Br2ClN4O5
• Molecular Weight: 696.74 g/mol
• Exact Mass: 693.93
• IUPAC Name: [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H17Br2ClN4O5/c30-18-10-13-24(41-29(38)16-8-11-19(12-9-16)36(39)40)17(14-18)15-33-35-28(37)27-25(20-4-1-2-7-23(20)32)21-5-3-6-22(31)26(21)34-27/h1-15,34H,(H,35,37)
• InChIKey: PAJFWLZCNVRYGK-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126400101) is [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Br)cccc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is PAJFWLZCNVRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Br2ClN4O5/c30-18-10-13-24(41-29(38)16-8-11-19(12-9-16)36(39)40)17(14-18)15-33-35-28(37)27-25(20-4-1-2-7-23(20)32)21-5-3-6-22(31)26(21)34-27/h1-15,34H,(H,35,37).

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

[4-bromo-2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 696.74 g/mol, XLogP of 7.90, 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-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126400101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).