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

C29H16Br2ClIN4O5 — CID 126400013

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126400013) has the molecular formula C29H16Br2ClIN4O5 and a molecular weight of 822.63 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126400013
• Molecular Formula: C29H16Br2ClIN4O5
• Molecular Weight: 822.63 g/mol
• Exact Mass: 819.82
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(I)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H16Br2ClIN4O5/c30-17-11-16(27(22(31)12-17)42-29(39)15-5-8-19(9-6-15)37(40)41)14-34-36-28(38)26-25(20-3-1-2-4-23(20)32)21-13-18(33)7-10-24(21)35-26/h1-14,35H,(H,36,38)
• InChIKey: NYOBSIPROSODPG-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.63
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126400013) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(I)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is NYOBSIPROSODPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2ClIN4O5/c30-17-11-16(27(22(31)12-17)42-29(39)15-5-8-19(9-6-15)37(40)41)14-34-36-28(38)26-25(20-3-1-2-4-23(20)32)21-13-18(33)7-10-24(21)35-26/h1-14,35H,(H,36,38).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 822.63 g/mol, XLogP of 8.51, 7 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-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126400013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).