[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate

C33H25ClFN3O7 — CID 126402150

About [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate

[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate (PubChem CID 126402150) has the molecular formula C33H25ClFN3O7 and a molecular weight of 630.03 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• PubChem CID: 126402150
• Molecular Formula: C33H25ClFN3O7
• Molecular Weight: 630.03 g/mol
• Exact Mass: 629.14
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(F)cc4c3-c3ccccc3Cl)cc2OC)ccc1OC(C)=O
• InChI: InChI=1S/C33H25ClFN3O7/c1-18(39)44-26-13-9-20(15-29(26)43-3)33(41)45-27-12-8-19(14-28(27)42-2)17-36-38-32(40)31-30(22-6-4-5-7-24(22)34)23-16-21(35)10-11-25(23)37-31/h4-17,37H,1-3H3,(H,38,40)
• InChIKey: LUQCUNLTSHJKKD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 128.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.03
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate (CID 126402150) is [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate is COc1cc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4ccc(F)cc4c3-c3ccccc3Cl)cc2OC)ccc1OC(C)=O.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate?

The InChIKey is LUQCUNLTSHJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN3O7/c1-18(39)44-26-13-9-20(15-29(26)43-3)33(41)45-27-12-8-19(14-28(27)42-2)17-36-38-32(40)31-30(22-6-4-5-7-24(22)34)23-16-21(35)10-11-25(23)37-31/h4-17,37H,1-3H3,(H,38,40).

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

[4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate has a molecular weight of 630.03 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-acetyloxy-3-methoxybenzoate is sourced from PubChem (CID 126402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).