(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide

C20H16N4O2 — CID 52939019

IUPAC(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(C(=O)c2c[nH]c3ncccc23)c1
InChIInChI=1S/C20H16N4O2/c1-24(2)20(26)15(11-21)10-13-5-3-6-14(9-13)18(25)17-12-23-19-16(17)7-4-8-22-19/h3-10,12H,1-2H3,(H,22,23)/b15-10+
InChIKeyONYKCRXFMUZZBQ-XNTDXEJSSA-N
MW344.37 g/mol
LogP2.79
Rot. Bonds4

About (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide

(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide (PubChem CID 52939019) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
PubChem CID52939019
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(C(=O)c2c[nH]c3ncccc23)c1
InChIInChI=1S/C20H16N4O2/c1-24(2)20(26)15(11-21)10-13-5-3-6-14(9-13)18(25)17-12-23-19-16(17)7-4-8-22-19/h3-10,12H,1-2H3,(H,22,23)/b15-10+
InChIKeyONYKCRXFMUZZBQ-XNTDXEJSSA-N
XLogP2.79
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.79
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'}

Analyze (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
CID 67207648
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
(E)-2-cyano-N,N-dimethyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]prop-2-enamide
CID 71014291
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 161285453
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
2-cyano-N,N-dimethyl-3-[3-[[7-(2-methylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]oxy]phenyl]prop-2-enamide
CID 78079017
(E)-2-cyano-N,N-dimethyl-3-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 71014460
(2,5-dimethylpyrazol-3-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58087209
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
3-pyridin-3-yl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 75306329
1-(3-hydroxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70320240

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide (CID 52939019) is (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1cccc(C(=O)c2c[nH]c3ncccc23)c1.
What is the InChIKey of (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The InChIKey is ONYKCRXFMUZZBQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-24(2)20(26)15(11-21)10-13-5-3-6-14(9-13)18(25)17-12-23-19-16(17)7-4-8-22-19/h3-10,12H,1-2H3,(H,22,23)/b15-10+.
What are the key properties of (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 52939019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).