ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C22H17ClN2O4 — CID 162058757

IUPACethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)cc2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H17ClN2O4/c1-2-28-22(27)19-17(10-13-5-7-15(23)8-6-13)29-18(20(19)26)11-14-12-25-21-16(14)4-3-9-24-21/h3-9,11-12,26H,2,10H2,1H3
InChIKeyCGNBHKXSJXTVQI-UHFFFAOYSA-N
MW408.84 g/mol
LogP5.06
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 162058757) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID162058757
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Nameethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(Cl)cc2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H17ClN2O4/c1-2-28-22(27)19-17(10-13-5-7-15(23)8-6-13)29-18(20(19)26)11-14-12-25-21-16(14)4-3-9-24-21/h3-9,11-12,26H,2,10H2,1H3
InChIKeyCGNBHKXSJXTVQI-UHFFFAOYSA-N
XLogP5.06
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
ethyl 4-hydroxy-2-(4-methylanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546047
ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
ethyl 2-[heptan-4-yl(methyl)amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476436
CID 173476418
CID 173476418
ethyl 4-hydroxy-2-(4-methylpiperidin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137092927
ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 163736378
ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137100611
ethyl 4-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137047825
ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137117859
ethyl 2-(4-acetyl-1,4-diazepan-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137129958
acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 157290365

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 162058757) is ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(Cc2ccc(Cl)cc2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is CGNBHKXSJXTVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-2-28-22(27)19-17(10-13-5-7-15(23)8-6-13)29-18(20(19)26)11-14-12-25-21-16(14)4-3-9-24-21/h3-9,11-12,26H,2,10H2,1H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 408.84 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 162058757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).