[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C29H22ClN3O5 — CID 126403062

About [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 126403062) has the molecular formula C29H22ClN3O5 and a molecular weight of 527.96 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• PubChem CID: 126403062
• Molecular Formula: C29H22ClN3O5
• Molecular Weight: 527.96 g/mol
• Exact Mass: 527.12
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C29H22ClN3O5/c1-17-7-5-9-20-25(19-8-3-4-10-21(19)30)27(32-26(17)20)28(34)33-31-16-18-12-13-22(24(15-18)36-2)38-29(35)23-11-6-14-37-23/h3-16,32H,1-2H3,(H,33,34)
• InChIKey: UFMVGDCGSWIRRM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.96
LogP ≤ 5	6.38
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)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 126403062) is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccco1.

What is the InChIKey of [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

The InChIKey is UFMVGDCGSWIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O5/c1-17-7-5-9-20-25(19-8-3-4-10-21(19)30)27(32-26(17)20)28(34)33-31-16-18-12-13-22(24(15-18)36-2)38-29(35)23-11-6-14-37-23/h3-16,32H,1-2H3,(H,33,34).

What are the key properties of [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 527.96 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 126403062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).