[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate

C36H27Cl2N3O5 — CID 126401029

About [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126401029) has the molecular formula C36H27Cl2N3O5 and a molecular weight of 652.53 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126401029
• Molecular Formula: C36H27Cl2N3O5
• Molecular Weight: 652.53 g/mol
• Exact Mass: 651.13
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C36H27Cl2N3O5/c1-3-45-31-18-21(12-16-30(31)46-36(43)27-19-23(37)14-17-29(27)44-2)20-39-41-35(42)34-32(25-10-6-7-11-28(25)38)26-15-13-22-8-4-5-9-24(22)33(26)40-34/h4-20,40H,3H2,1-2H3,(H,41,42)
• InChIKey: SRFTUBZKPNGWOW-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.53
LogP ≤ 5	8.69
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-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate (CID 126401029) is [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate?

The InChIKey is SRFTUBZKPNGWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2N3O5/c1-3-45-31-18-21(12-16-30(31)46-36(43)27-19-23(37)14-17-29(27)44-2)20-39-41-35(42)34-32(25-10-6-7-11-28(25)38)26-15-13-22-8-4-5-9-24(22)33(26)40-34/h4-20,40H,3H2,1-2H3,(H,41,42).

What are the key properties of [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate?

[4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 652.53 g/mol, XLogP of 8.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126401029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).