(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

C17H15N3O3 — CID 9340802

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-10-5-12(6-13(8-18)17(19)21)11(2)20(10)14-3-4-15-16(7-14)23-9-22-15/h3-7H,9H2,1-2H3,(H2,19,21)/b13-6+
InChIKeyNVFWYMQORUXYBR-AWNIVKPZSA-N
MW309.33 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (PubChem CID 9340802) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
PubChem CID9340802
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O3/c1-10-5-12(6-13(8-18)17(19)21)11(2)20(10)14-3-4-15-16(7-14)23-9-22-15/h3-7H,9H2,1-2H3,(H2,19,21)/b13-6+
InChIKeyNVFWYMQORUXYBR-AWNIVKPZSA-N
XLogP2.22
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide 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

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 9341423
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-cyclopropylprop-2-enamide
CID 84948505
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494185
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 1355147
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 1292192
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 2871794
ethyl 4-[3-[(E)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126205722
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 21234538
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2963882
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
(3E)-2-amino-4-[1-(2,3-dihydro-1H-inden-5-yl)-2,5-dimethylpyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 78820194

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide (CID 9340802) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is NVFWYMQORUXYBR-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-10-5-12(6-13(8-18)17(19)21)11(2)20(10)14-3-4-15-16(7-14)23-9-22-15/h3-7H,9H2,1-2H3,(H2,19,21)/b13-6+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide?
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 309.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 9340802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).