2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid

C21H17N3O4 — CID 135559075

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(O)c4)c3O)cc2n1
InChIInChI=1S/C21H17N3O4/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(25)9-12/h1-7,9-10,23,25,28H,8H2,(H2,22,24)(H,26,27)
InChIKeyJCGSRQUEPXWCMM-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.52
Rot. Bonds4

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid (PubChem CID 135559075) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid
PubChem CID135559075
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(O)c4)c3O)cc2n1
InChIInChI=1S/C21H17N3O4/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(25)9-12/h1-7,9-10,23,25,28H,8H2,(H2,22,24)(H,26,27)
InChIKeyJCGSRQUEPXWCMM-UHFFFAOYSA-N
XLogP3.52
TPSA132.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid (CID 135559075) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid is Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(O)c4)c3O)cc2n1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid?
The InChIKey is JCGSRQUEPXWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(25)9-12/h1-7,9-10,23,25,28H,8H2,(H2,22,24)(H,26,27).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid has a molecular weight of 375.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-(3-hydroxyphenyl)phenyl]acetic acid is sourced from PubChem (CID 135559075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).