[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C31H23BrClN3O5 — CID 126400086

About [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 126400086) has the molecular formula C31H23BrClN3O5 and a molecular weight of 632.90 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• PubChem CID: 126400086
• Molecular Formula: C31H23BrClN3O5
• Molecular Weight: 632.90 g/mol
• Exact Mass: 631.05
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)c1
• InChI: InChI=1S/C31H23BrClN3O5/c1-39-21-7-5-6-18(15-21)31(38)41-27-13-10-20(32)14-19(27)17-34-36-30(37)29-28(23-8-3-4-9-25(23)33)24-16-22(40-2)11-12-26(24)35-29/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: OXGAXOGQMBRPDX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.90
LogP ≤ 5	7.25
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 [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 126400086) is [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(OC)cc3c2-c2ccccc2Cl)c1.

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

The InChIKey is OXGAXOGQMBRPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O5/c1-39-21-7-5-6-18(15-21)31(38)41-27-13-10-20(32)14-19(27)17-34-36-30(37)29-28(23-8-3-4-9-25(23)33)24-16-22(40-2)11-12-26(24)35-29/h3-17,35H,1-2H3,(H,36,37).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 632.90 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-5-methoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 126400086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).