N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

C17H15N3O — CID 86301143

IUPACN-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1
InChIInChI=1S/C17H15N3O/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13/h3-10H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyXEONDQPIDWNBHI-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.66
Rot. Bonds3

About N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide

N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 86301143) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
PubChem CID86301143
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC NameN-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1
InChIInChI=1S/C17H15N3O/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13/h3-10H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyXEONDQPIDWNBHI-UHFFFAOYSA-N
XLogP3.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide (CID 86301143) is N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.
What is the InChIKey of N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
The InChIKey is XEONDQPIDWNBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-3-16(21)20-14-6-4-5-12(7-14)13-8-15-11(2)9-18-17(15)19-10-13/h3-10H,1H2,2H3,(H,18,19)(H,20,21).
What are the key properties of N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide?
N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 277.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86301143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).