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

C22H20N4O5 — CID 159844952

IUPAC4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESCc1cc(NCCO)ccc1Nc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)O
InChIInChI=1S/C22H20N4O5/c1-12-9-14(23-7-8-27)4-5-16(12)26-21-18(22(29)30)19(28)17(31-21)10-13-11-25-20-15(13)3-2-6-24-20/h2-6,9-11,23,26-28H,7-8H2,1H3,(H,29,30)
InChIKeyPJYAQWHDBSXCIW-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.79
Rot. Bonds7

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

4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (PubChem CID 159844952) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
PubChem CID159844952
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
SMILESCc1cc(NCCO)ccc1Nc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)O
InChIInChI=1S/C22H20N4O5/c1-12-9-14(23-7-8-27)4-5-16(12)26-21-18(22(29)30)19(28)17(31-21)10-13-11-25-20-15(13)3-2-6-24-20/h2-6,9-11,23,26-28H,7-8H2,1H3,(H,29,30)
InChIKeyPJYAQWHDBSXCIW-UHFFFAOYSA-N
XLogP3.79
TPSA140.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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-[2-methyl-4-(pyridin-3-ylmethoxy)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 173476449
4-hydroxy-2-(2-phenylethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid
CID 172843704
ethyl 4-hydroxy-2-[4-(hydroxymethyl)anilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 148546033
1-[4-hydroxy-2-(4-methoxyanilino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-yl]ethanone
CID 161261776
2-methoxyethyl 2-(2-chloroanilino)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 152759290
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
4-hydroxy-3-methyl-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-oxazol-2-one
CID 156556197
ethyl 2-[(4-chlorophenyl)methyl]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 162058757
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
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The IUPAC name of 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid (CID 159844952) is 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is Cc1cc(NCCO)ccc1Nc1oc(C=C2C=Nc3ncccc32)c(O)c1C(=O)O.
What is the InChIKey of 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
The InChIKey is PJYAQWHDBSXCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-12-9-14(23-7-8-27)4-5-16(12)26-21-18(22(29)30)19(28)17(31-21)10-13-11-25-20-15(13)3-2-6-24-20/h2-6,9-11,23,26-28H,7-8H2,1H3,(H,29,30).
What are the key properties of 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid?
4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[4-(2-hydroxyethylamino)-2-methylanilino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylic acid is sourced from PubChem (CID 159844952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).