(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

C17H11N3O2 — CID 18400646

IUPAC(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESN#Cc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C17H11N3O2/c18-9-13-6-7-14-12(10-19-16(14)20-13)8-15(17(21)22)11-4-2-1-3-5-11/h1-8,10H,(H,19,20)(H,21,22)/b15-8+
InChIKeyUHBWFBLLDJUHOV-OVCLIPMQSA-N
MW289.29 g/mol
LogP3.06
Rot. Bonds3

About (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid

(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (PubChem CID 18400646) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
PubChem CID18400646
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
SMILESN#Cc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1
InChIInChI=1S/C17H11N3O2/c18-9-13-6-7-14-12(10-19-16(14)20-13)8-15(17(21)22)11-4-2-1-3-5-11/h1-8,10H,(H,19,20)(H,21,22)/b15-8+
InChIKeyUHBWFBLLDJUHOV-OVCLIPMQSA-N
XLogP3.06
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-benzoyloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid
CID 69375976
(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400975
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 73433751
(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377627
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376605
(Z)-2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377492
3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375311
(E)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 18400612
2-(4-acetamidophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 69374897
3-[5-(methanesulfonamido)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69375115
N-methyl-2-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69377006
3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide
CID 69375910

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid (CID 18400646) is (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is N#Cc1ccc2c(/C=C(/C(=O)O)c3ccccc3)c[nH]c2n1.
What is the InChIKey of (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
The InChIKey is UHBWFBLLDJUHOV-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-9-13-6-7-14-12(10-19-16(14)20-13)8-15(17(21)22)11-4-2-1-3-5-11/h1-8,10H,(H,19,20)(H,21,22)/b15-8+.
What are the key properties of (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid?
(E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid has a molecular weight of 289.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 18400646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).