(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile

C15H15N3O2 — CID 118267633

IUPAC(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
SMILESCC(=O)/C(C#N)=C/c1c[nH]c2ncc(OC(C)C)cc12
InChIInChI=1S/C15H15N3O2/c1-9(2)20-13-5-14-12(4-11(6-16)10(3)19)7-17-15(14)18-8-13/h4-5,7-9H,1-3H3,(H,17,18)/b11-4+
InChIKeyVPTFTYQSAQBHLJ-NYYWCZLTSA-N
MW269.30 g/mol
LogP2.85
Rot. Bonds4

About (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile

(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile (PubChem CID 118267633) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
PubChem CID118267633
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
SMILESCC(=O)/C(C#N)=C/c1c[nH]c2ncc(OC(C)C)cc12
InChIInChI=1S/C15H15N3O2/c1-9(2)20-13-5-14-12(4-11(6-16)10(3)19)7-17-15(14)18-8-13/h4-5,7-9H,1-3H3,(H,17,18)/b11-4+
InChIKeyVPTFTYQSAQBHLJ-NYYWCZLTSA-N
XLogP2.85
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile?
The IUPAC name of (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile (CID 118267633) is (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile.
What is the SMILES notation for (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile?
The canonical SMILES for (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile is CC(=O)/C(C#N)=C/c1c[nH]c2ncc(OC(C)C)cc12.
What is the InChIKey of (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile?
The InChIKey is VPTFTYQSAQBHLJ-NYYWCZLTSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9(2)20-13-5-14-12(4-11(6-16)10(3)19)7-17-15(14)18-8-13/h4-5,7-9H,1-3H3,(H,17,18)/b11-4+.
What are the key properties of (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile?
(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile is sourced from PubChem (CID 118267633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).