2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile

C15H14N4O — CID 118267371

IUPAC2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile
SMILESCC(C)Oc1ccnc2[nH]cc(CC=C(C#N)C#N)c12
InChIInChI=1S/C15H14N4O/c1-10(2)20-13-5-6-18-15-14(13)12(9-19-15)4-3-11(7-16)8-17/h3,5-6,9-10H,4H2,1-2H3,(H,18,19)
InChIKeyLUQAVMUFNCDUSJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.87
Rot. Bonds4

About 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile

2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile (PubChem CID 118267371) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile
PubChem CID118267371
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile
SMILESCC(C)Oc1ccnc2[nH]cc(CC=C(C#N)C#N)c12
InChIInChI=1S/C15H14N4O/c1-10(2)20-13-5-6-18-15-14(13)12(9-19-15)4-3-11(7-16)8-17/h3,5-6,9-10H,4H2,1-2H3,(H,18,19)
InChIKeyLUQAVMUFNCDUSJ-UHFFFAOYSA-N
XLogP2.87
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile (CID 118267371) is 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile is CC(C)Oc1ccnc2[nH]cc(CC=C(C#N)C#N)c12.
What is the InChIKey of 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile?
The InChIKey is LUQAVMUFNCDUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c1-10(2)20-13-5-6-18-15-14(13)12(9-19-15)4-3-11(7-16)8-17/h3,5-6,9-10H,4H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile?
2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile has a molecular weight of 266.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 118267371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).