5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

C12H14N2O4 — CID 171873061

IUPAC5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(C(O)C(O)CCO)cc12
InChIInChI=1S/C12H14N2O4/c15-2-1-10(17)11(18)7-3-9-8(6-16)5-14-12(9)13-4-7/h3-6,10-11,15,17-18H,1-2H2,(H,13,14)
InChIKeyMPPROEISAYEXGJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.15
Rot. Bonds5

About 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 171873061) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID171873061
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESO=Cc1c[nH]c2ncc(C(O)C(O)CCO)cc12
InChIInChI=1S/C12H14N2O4/c15-2-1-10(17)11(18)7-3-9-8(6-16)5-14-12(9)13-4-7/h3-6,10-11,15,17-18H,1-2H2,(H,13,14)
InChIKeyMPPROEISAYEXGJ-UHFFFAOYSA-N
XLogP0.15
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-1,2-dihydroxybutyl)-1H-indole-3-carbaldehyde
CID 171892798
3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide
CID 171900016
S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
CID 169457942
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
1-(5-chloro-6-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872046
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2,4-triol
CID 171872464
6-(1,2,4-trihydroxybutyl)pyridine-3-carbaldehyde
CID 171872080
3-hydroxy-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872063
1-pyrimidin-5-ylbutane-1,2,4-triol
CID 171871701
1-(2-fluoro-4-pyridinyl)butane-1,2,4-triol
CID 171871784
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyrimidin-2-one
CID 171893065
1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butane-1,2,4-triol
CID 171873099

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 171873061) is 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is O=Cc1c[nH]c2ncc(C(O)C(O)CCO)cc12.
What is the InChIKey of 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is MPPROEISAYEXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-2-1-10(17)11(18)7-3-9-8(6-16)5-14-12(9)13-4-7/h3-6,10-11,15,17-18H,1-2H2,(H,13,14).
What are the key properties of 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde?
5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 250.25 g/mol, XLogP of 0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-trihydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 171873061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).