3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid

C11H12N2O4 — CID 171877833

IUPAC3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cnc2cc[nH]c2c1
InChIInChI=1S/C11H12N2O4/c14-9(4-10(15)16)11(17)6-3-8-7(13-5-6)1-2-12-8/h1-3,5,9,11-12,14,17H,4H2,(H,15,16)
InChIKeyCTRFRPPWKKNCME-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.43
Rot. Bonds4

About 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid

3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid (PubChem CID 171877833) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid
PubChem CID171877833
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cnc2cc[nH]c2c1
InChIInChI=1S/C11H12N2O4/c14-9(4-10(15)16)11(17)6-3-8-7(13-5-6)1-2-12-8/h1-3,5,9,11-12,14,17H,4H2,(H,15,16)
InChIKeyCTRFRPPWKKNCME-UHFFFAOYSA-N
XLogP0.43
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid (CID 171877833) is 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid is O=C(O)CC(O)C(O)c1cnc2cc[nH]c2c1.
What is the InChIKey of 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid?
The InChIKey is CTRFRPPWKKNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-9(4-10(15)16)11(17)6-3-8-7(13-5-6)1-2-12-8/h1-3,5,9,11-12,14,17H,4H2,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid?
3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)butanoic acid is sourced from PubChem (CID 171877833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).