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

C18H16N4O2 — CID 69376484

IUPAC3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESCC(=O)Nc1cnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c2c1
InChIInChI=1S/C18H16N4O2/c1-11(23)22-14-8-16-13(9-20-18(16)21-10-14)7-15(17(19)24)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,24)(H,20,21)(H,22,23)
InChIKeyKXRHOJOSPITLJE-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.55
Rot. Bonds4

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

3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (PubChem CID 69376484) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
PubChem CID69376484
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
SMILESCC(=O)Nc1cnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c2c1
InChIInChI=1S/C18H16N4O2/c1-11(23)22-14-8-16-13(9-20-18(16)21-10-14)7-15(17(19)24)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,24)(H,20,21)(H,22,23)
InChIKeyKXRHOJOSPITLJE-UHFFFAOYSA-N
XLogP2.55
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.55
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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Related Compounds

3-[5-[[2-(4-acetamidophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69376268
tert-butyl N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377561
tert-butyl N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 69377566
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375210
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 18400956
(E)-3-[5-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374205
(Z)-2-phenyl-3-[5-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69376197
N-[3-(3-amino-3-oxo-2-phenylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 87801803
3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377019
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115
3-[5-[[2-[4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69374513
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The IUPAC name of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide (CID 69376484) is 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide.
What is the SMILES notation for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The canonical SMILES for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is CC(=O)Nc1cnc2[nH]cc(C=C(C(N)=O)c3ccccc3)c2c1.
What is the InChIKey of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
The InChIKey is KXRHOJOSPITLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11(23)22-14-8-16-13(9-20-18(16)21-10-14)7-15(17(19)24)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,24)(H,20,21)(H,22,23).
What are the key properties of 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide?
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide has a molecular weight of 320.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide is sourced from PubChem (CID 69376484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).