[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C27H18ClN3O4 — CID 126402419

IUPAC[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1)c1ccco1
InChIInChI=1S/C27H18ClN3O4/c28-20-12-6-11-19-23(17-8-2-1-3-9-17)25(30-24(19)20)26(32)31-29-16-18-10-4-5-13-21(18)35-27(33)22-14-7-15-34-22/h1-16,30H,(H,31,32)
InChIKeyOYTKGWDXCPYITM-UHFFFAOYSA-N
MW483.91 g/mol
LogP6.06
Rot. Bonds6

About [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 126402419) has the molecular formula C27H18ClN3O4 and a molecular weight of 483.91 g/mol. Its IUPAC name is [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID126402419
Molecular FormulaC27H18ClN3O4
Molecular Weight483.91 g/mol
Exact Mass483.10
IUPAC Name[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1)c1ccco1
InChIInChI=1S/C27H18ClN3O4/c28-20-12-6-11-19-23(17-8-2-1-3-9-17)25(30-24(19)20)26(32)31-29-16-18-10-4-5-13-21(18)35-27(33)22-14-7-15-34-22/h1-16,30H,(H,31,32)
InChIKeyOYTKGWDXCPYITM-UHFFFAOYSA-N
XLogP6.06
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 56.06
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'}

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Related Compounds

[2-[[[3-phenyl-7-(trifluoromethyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401597
[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-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 126402030
[2-[[(5-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402371
[2,4-dibromo-6-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400633
[2,4-dibromo-6-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126400916
[2-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126400109
[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399683
[2-[[[3-(2-chlorophenyl)-5-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126402444
[2-[[[7-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126399236
[2-ethoxy-4-[[(7-methoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126401725

Frequently Asked Questions

What is the IUPAC name of [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 126402419) is [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2c(Cl)cccc2c1-c1ccccc1)c1ccco1.
What is the InChIKey of [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is OYTKGWDXCPYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O4/c28-20-12-6-11-19-23(17-8-2-1-3-9-17)25(30-24(19)20)26(32)31-29-16-18-10-4-5-13-21(18)35-27(33)22-14-7-15-34-22/h1-16,30H,(H,31,32).
What are the key properties of [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 483.91 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 126402419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).