2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C14H14N4O4 — CID 54274379

IUPAC2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2nccc(OCC(O)CO)c12)C(N)=O
InChIInChI=1S/C14H14N4O4/c15-4-8(13(16)21)3-9-5-18-14-12(9)11(1-2-17-14)22-7-10(20)6-19/h1-3,5,10,19-20H,6-7H2,(H2,16,21)(H,17,18)
InChIKeyRMJODPGCWVBESA-UHFFFAOYSA-N
MW302.29 g/mol
LogP-0.31
Rot. Bonds6

About 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 54274379) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID54274379
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#CC(=Cc1c[nH]c2nccc(OCC(O)CO)c12)C(N)=O
InChIInChI=1S/C14H14N4O4/c15-4-8(13(16)21)3-9-5-18-14-12(9)11(1-2-17-14)22-7-10(20)6-19/h1-3,5,10,19-20H,6-7H2,(H2,16,21)(H,17,18)
InChIKeyRMJODPGCWVBESA-UHFFFAOYSA-N
XLogP-0.31
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 54274379) is 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is N#CC(=Cc1c[nH]c2nccc(OCC(O)CO)c12)C(N)=O.
What is the InChIKey of 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is RMJODPGCWVBESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c15-4-8(13(16)21)3-9-5-18-14-12(9)11(1-2-17-14)22-7-10(20)6-19/h1-3,5,10,19-20H,6-7H2,(H2,16,21)(H,17,18).
What are the key properties of 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 302.29 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(2,3-dihydroxypropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 54274379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).