N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide

C18H14N4O — CID 169260618

IUPACN-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(-c1ccc(C#N)cc1)cn2C
InChIInChI=1S/C18H14N4O/c1-3-17(23)21-14-8-15-16(11-22(2)18(15)20-10-14)13-6-4-12(9-19)5-7-13/h3-8,10-11H,1H2,2H3,(H,21,23)
InChIKeyOEHMBILLVFGGLO-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.24
Rot. Bonds3

About N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide

N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (PubChem CID 169260618) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
PubChem CID169260618
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC NameN-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(-c1ccc(C#N)cc1)cn2C
InChIInChI=1S/C18H14N4O/c1-3-17(23)21-14-8-15-16(11-22(2)18(15)20-10-14)13-6-4-12(9-19)5-7-13/h3-8,10-11H,1H2,2H3,(H,21,23)
InChIKeyOEHMBILLVFGGLO-UHFFFAOYSA-N
XLogP3.24
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260634
N-[5-[3-(2-cyano-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 135237789
N-[3-(cyclohexylmethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260625
N-[5-(4-cyanophenoxy)-3-pyridinyl]prop-2-enamide
CID 135373789
N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318346
N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318313
[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
CID 135238198
1-[3-(3-cyanophenyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl ethyl hydrogen phosphate
CID 135238139
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
N-[4-[3-cyano-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-5-yl]phenyl]prop-2-enamide
CID 171521019
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The IUPAC name of N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (CID 169260618) is N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is C=CC(=O)Nc1cnc2c(c1)c(-c1ccc(C#N)cc1)cn2C.
What is the InChIKey of N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The InChIKey is OEHMBILLVFGGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-3-17(23)21-14-8-15-16(11-22(2)18(15)20-10-14)13-6-4-12(9-19)5-7-13/h3-8,10-11H,1H2,2H3,(H,21,23).
What are the key properties of N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide has a molecular weight of 302.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 169260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).