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

C29H18Cl3N3O3 — CID 126400109

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

[2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126400109) has the molecular formula C29H18Cl3N3O3 and a molecular weight of 562.84 g/mol. Its IUPAC name is [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126400109
• Molecular Formula: C29H18Cl3N3O3
• Molecular Weight: 562.84 g/mol
• Exact Mass: 561.04
• IUPAC Name: [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1Cl)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H18Cl3N3O3/c30-19-14-12-17(13-15-19)29(37)38-24-11-4-1-6-18(24)16-33-35-28(36)27-25(20-7-2-3-9-22(20)31)21-8-5-10-23(32)26(21)34-27/h1-16,34H,(H,35,36)
• InChIKey: PBTFMQFCNSERHG-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.84
LogP ≤ 5	7.78
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-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126400109) is [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1Cl)c1ccc(Cl)cc1.

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

The InChIKey is PBTFMQFCNSERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3N3O3/c30-19-14-12-17(13-15-19)29(37)38-24-11-4-1-6-18(24)16-33-35-28(36)27-25(20-7-2-3-9-22(20)31)21-8-5-10-23(32)26(21)34-27/h1-16,34H,(H,35,36).

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

[2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 562.84 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126400109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).