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

C19H16ClN3O — CID 170318346

IUPACN-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C=Cc1cccc(Cl)c1)cn2C
InChIInChI=1S/C19H16ClN3O/c1-3-18(24)22-16-10-17-14(12-23(2)19(17)21-11-16)8-7-13-5-4-6-15(20)9-13/h3-12H,1H2,2H3,(H,22,24)
InChIKeyLWBALKJFMAXQQT-UHFFFAOYSA-N
MW337.81 g/mol
LogP4.52
Rot. Bonds4

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

N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (PubChem CID 170318346) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
PubChem CID170318346
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC NameN-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C=Cc1cccc(Cl)c1)cn2C
InChIInChI=1S/C19H16ClN3O/c1-3-18(24)22-16-10-17-14(12-23(2)19(17)21-11-16)8-7-13-5-4-6-15(20)9-13/h3-12H,1H2,2H3,(H,22,24)
InChIKeyLWBALKJFMAXQQT-UHFFFAOYSA-N
XLogP4.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 170318313
N-[3-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoroprop-2-enamide
CID 169260673
N-[3-(4-acetylphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260634
N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260618
N-[3-(cyclohexylmethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260625
N-[1-acetyl-3-[2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 170318354
N-[1-acetyl-3-[(E)-2-(4-chlorophenyl)ethenyl]indol-5-yl]prop-2-enamide
CID 169260730
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
N-[3-(2-cyclohexylethenyl)-1-methylindol-5-yl]prop-2-enamide
CID 170318336
N-[1-(4,5-dichloro-2-methylphenyl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide
CID 169173142
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (CID 170318346) is N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is C=CC(=O)Nc1cnc2c(c1)c(C=Cc1cccc(Cl)c1)cn2C.
What is the InChIKey of N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The InChIKey is LWBALKJFMAXQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-3-18(24)22-16-10-17-14(12-23(2)19(17)21-11-16)8-7-13-5-4-6-15(20)9-13/h3-12H,1H2,2H3,(H,22,24).
What are the key properties of N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide has a molecular weight of 337.81 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chlorophenyl)ethenyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 170318346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).