[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C28H20ClN3O4 — CID 126402444

IUPAC[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccco3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C28H20ClN3O4/c1-17-12-13-22-20(15-17)25(19-8-3-4-9-21(19)29)26(31-22)27(33)32-30-16-18-7-2-5-10-23(18)36-28(34)24-11-6-14-35-24/h2-16,31H,1H3,(H,32,33)
InChIKeyPHFDZSYOMKNSHR-UHFFFAOYSA-N
MW497.94 g/mol
LogP6.37
Rot. Bonds6

About [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126402444) has the molecular formula C28H20ClN3O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126402444
Molecular FormulaC28H20ClN3O4
Molecular Weight497.94 g/mol
Exact Mass497.11
IUPAC Name[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccco3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C28H20ClN3O4/c1-17-12-13-22-20(15-17)25(19-8-3-4-9-21(19)29)26(31-22)27(33)32-30-16-18-7-2-5-10-23(18)36-28(34)24-11-6-14-35-24/h2-16,31H,1H3,(H,32,33)
InChIKeyPHFDZSYOMKNSHR-UHFFFAOYSA-N
XLogP6.37
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate with MolForge

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Related Compounds

[4-bromo-2-[[[3-(2-chlorophenyl)-5-fluoro-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126399132
[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126403036
[2-[[[3-(2-chlorophenyl)-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402440
[2-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400604
[2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126403772
[2-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402371
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400367
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126402435
[2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126400321
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126402064
[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402419
[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126401641

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126402444) is [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccco3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is PHFDZSYOMKNSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O4/c1-17-12-13-22-20(15-17)25(19-8-3-4-9-21(19)29)26(31-22)27(33)32-30-16-18-7-2-5-10-23(18)36-28(34)24-11-6-14-35-24/h2-16,31H,1H3,(H,32,33).
What are the key properties of [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 497.94 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126402444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).