2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C22H18ClN3O5 — CID 152759290

IUPAC2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCOCCOC(=O)c1c(Nc2ccccc2Cl)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,26-27H,9-10H2,1H3
InChIKeyVYHJTPFGSRPAJB-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.84
Rot. Bonds7

About 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 152759290) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID152759290
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCOCCOC(=O)c1c(Nc2ccccc2Cl)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,26-27H,9-10H2,1H3
InChIKeyVYHJTPFGSRPAJB-UHFFFAOYSA-N
XLogP4.84
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-(2,2-dimethylhydrazinyl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 147225265
ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
CID 173476418
CID 173476418
2-methoxyethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137127988
ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546007
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
ethyl 4-hydroxy-2-[2-methyl-4-(2-morpholin-4-ylethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546006
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757
2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 137195751
ethyl 4-hydroxy-2-[2-methyl-4-(3-morpholin-4-ylprop-1-ynyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 160607666
4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 159844952

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 152759290) is 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is COCCOC(=O)c1c(Nc2ccccc2Cl)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is VYHJTPFGSRPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,26-27H,9-10H2,1H3.
What are the key properties of 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 439.86 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 152759290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).