(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide

C16H14N4O — CID 18400956

IUPAC(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2ncc(N)cc12)c1ccccc1
InChIInChI=1S/C16H14N4O/c17-12-7-14-11(8-19-16(14)20-9-12)6-13(15(18)21)10-4-2-1-3-5-10/h1-9H,17H2,(H2,18,21)(H,19,20)/b13-6+
InChIKeyWLSSJVBZSLKXFD-AWNIVKPZSA-N
MW278.31 g/mol
LogP2.17
Rot. Bonds3

About (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide

(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (PubChem CID 18400956) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
PubChem CID18400956
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESNC(=O)/C(=C/c1c[nH]c2ncc(N)cc12)c1ccccc1
InChIInChI=1S/C16H14N4O/c17-12-7-14-11(8-19-16(14)20-9-12)6-13(15(18)21)10-4-2-1-3-5-10/h1-9H,17H2,(H2,18,21)(H,19,20)/b13-6+
InChIKeyWLSSJVBZSLKXFD-AWNIVKPZSA-N
XLogP2.17
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (CID 18400956) is (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is NC(=O)/C(=C/c1c[nH]c2ncc(N)cc12)c1ccccc1.
What is the InChIKey of (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The InChIKey is WLSSJVBZSLKXFD-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H14N4O/c17-12-7-14-11(8-19-16(14)20-9-12)6-13(15(18)21)10-4-2-1-3-5-10/h1-9H,17H2,(H2,18,21)(H,19,20)/b13-6+.
What are the key properties of (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 18400956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).