(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

C17H12N4O — CID 160912226

IUPAC(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cn1
InChIInChI=1S/C17H12N4O/c1-11(22)3-4-13-9-20-17-15(13)7-14(10-21-17)12-5-6-16(18-2)19-8-12/h3-10H,1H3,(H,20,21)/b4-3+
InChIKeyQZOBAJNXJSUUSH-ONEGZZNKSA-N
MW288.31 g/mol
LogP3.78
Rot. Bonds3

About (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (PubChem CID 160912226) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
PubChem CID160912226
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILES[C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cn1
InChIInChI=1S/C17H12N4O/c1-11(22)3-4-13-9-20-17-15(13)7-14(10-21-17)12-5-6-16(18-2)19-8-12/h3-10H,1H3,(H,20,21)/b4-3+
InChIKeyQZOBAJNXJSUUSH-ONEGZZNKSA-N
XLogP3.78
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123655456
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-3-[2-(6-isocyano-3-pyridinyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 123582062
3-[5-(4-acetyl-3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123755666
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
(E)-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267720
3-[5-(2-methylsulfanylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123557660
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 144894319

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (CID 160912226) is (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is [C-]#[N+]c1ccc(-c2cnc3[nH]cc(/C=C/C(C)=O)c3c2)cn1.
What is the InChIKey of (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The InChIKey is QZOBAJNXJSUUSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H12N4O/c1-11(22)3-4-13-9-20-17-15(13)7-14(10-21-17)12-5-6-16(18-2)19-8-12/h3-10H,1H3,(H,20,21)/b4-3+.
What are the key properties of (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
(E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one has a molecular weight of 288.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(6-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is sourced from PubChem (CID 160912226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).