ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C30H24ClN3O4 — CID 4548605

About ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 4548605) has the molecular formula C30H24ClN3O4 and a molecular weight of 525.99 g/mol. Its IUPAC name is ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 4548605
• Molecular Formula: C30H24ClN3O4
• Molecular Weight: 525.99 g/mol
• Exact Mass: 525.15
• IUPAC Name: ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)o2)cc1
• InChI: InChI=1S/C30H24ClN3O4/c1-2-37-30(36)21-13-11-20(12-14-21)28-16-15-23(38-28)17-32-33-29(35)25-19-34(27-10-6-4-8-24(25)27)18-22-7-3-5-9-26(22)31/h3-17,19H,2,18H2,1H3,(H,33,35)
• InChIKey: BVJIAUZOVRWGFF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.99
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 4548605) is ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=NNC(=O)c3cn(Cc4ccccc4Cl)c4ccccc34)o2)cc1.

What is the InChIKey of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is BVJIAUZOVRWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O4/c1-2-37-30(36)21-13-11-20(12-14-21)28-16-15-23(38-28)17-32-33-29(35)25-19-34(27-10-6-4-8-24(25)27)18-22-7-3-5-9-26(22)31/h3-17,19H,2,18H2,1H3,(H,33,35).

What are the key properties of ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 525.99 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4548605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).