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

C19H14N4O2 — CID 67207648

IUPAC2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1
InChIInChI=1S/C19H14N4O2/c1-21-19(25)14(10-20)9-12-4-2-5-13(8-12)17(24)16-11-23-18-15(16)6-3-7-22-18/h2-9,11H,1H3,(H,21,25)(H,22,23)
InChIKeyKEDKBMWYWUXRQQ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.45
Rot. Bonds4

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

2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide (PubChem CID 67207648) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
PubChem CID67207648
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1
InChIInChI=1S/C19H14N4O2/c1-21-19(25)14(10-20)9-12-4-2-5-13(8-12)17(24)16-11-23-18-15(16)6-3-7-22-18/h2-9,11H,1H3,(H,21,25)(H,22,23)
InChIKeyKEDKBMWYWUXRQQ-UHFFFAOYSA-N
XLogP2.45
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Related Compounds

(E)-2-cyano-N,N-dimethyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide
CID 52939019
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
3-pyridin-3-yl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 75306329
(E)-2-cyano-N-methyl-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421617
1-(3-hydroxyphenyl)-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 70320240
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
(E)-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 51048705

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide (CID 67207648) is 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide is CNC(=O)C(C#N)=Cc1cccc(C(=O)c2c[nH]c3ncccc23)c1.
What is the InChIKey of 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
The InChIKey is KEDKBMWYWUXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-21-19(25)14(10-20)9-12-4-2-5-13(8-12)17(24)16-11-23-18-15(16)6-3-7-22-18/h2-9,11H,1H3,(H,21,25)(H,22,23).
What are the key properties of 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide?
2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide has a molecular weight of 330.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67207648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).