4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

C21H17N3O4 — CID 172843704

IUPAC4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(NCCc2ccccc2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H17N3O4/c25-18-16(11-14-12-24-19-15(14)7-4-9-22-19)28-20(17(18)21(26)27)23-10-8-13-5-2-1-3-6-13/h1-7,9,11-12,23,25H,8,10H2,(H,26,27)
InChIKeyOYRWLYZPSXVMIU-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.99
Rot. Bonds6

About 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid

4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (PubChem CID 172843704) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
PubChem CID172843704
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESO=C(O)c1c(NCCc2ccccc2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H17N3O4/c25-18-16(11-14-12-24-19-15(14)7-4-9-22-19)28-20(17(18)21(26)27)23-10-8-13-5-2-1-3-6-13/h1-7,9,11-12,23,25H,8,10H2,(H,26,27)
InChIKeyOYRWLYZPSXVMIU-UHFFFAOYSA-N
XLogP3.99
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-difluoroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 137195751
4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 159844952
4-hydroxy-2-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 173476449
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 173476460
2-methoxyethyl 2-(2,2-dimethylhydrazinyl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 147225265
2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 152759290
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757
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-methylpiperidin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137092927
4-hydroxy-3-methyl-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-oxazol-2-one
CID 156556197
ethyl 4-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137047825

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The IUPAC name of 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (CID 172843704) is 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is O=C(O)c1c(NCCc2ccccc2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The InChIKey is OYRWLYZPSXVMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-18-16(11-14-12-24-19-15(14)7-4-9-22-19)28-20(17(18)21(26)27)23-10-8-13-5-2-1-3-6-13/h1-7,9,11-12,23,25H,8,10H2,(H,26,27).
What are the key properties of 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is sourced from PubChem (CID 172843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).