(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide

C18H17N3O3 — CID 9341423

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H17N3O3/c1-11-6-13(7-14(9-19)18(22)20-3)12(2)21(11)15-4-5-16-17(8-15)24-10-23-16/h4-8H,10H2,1-3H3,(H,20,22)/b14-7+
InChIKeyJNWZPFWPLCZXDB-VGOFMYFVSA-N
MW323.35 g/mol
LogP2.48
Rot. Bonds3

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

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide (PubChem CID 9341423) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
PubChem CID9341423
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C18H17N3O3/c1-11-6-13(7-14(9-19)18(22)20-3)12(2)21(11)15-4-5-16-17(8-15)24-10-23-16/h4-8H,10H2,1-3H3,(H,20,22)/b14-7+
InChIKeyJNWZPFWPLCZXDB-VGOFMYFVSA-N
XLogP2.48
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.48
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'}

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Related Compounds

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
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
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-methylprop-2-enamide
CID 820586
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
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)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 1292192
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(E)-2-cyano-3-[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 6140604
2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 2890948
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide (CID 9341423) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is JNWZPFWPLCZXDB-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-6-13(7-14(9-19)18(22)20-3)12(2)21(11)15-4-5-16-17(8-15)24-10-23-16/h4-8H,10H2,1-3H3,(H,20,22)/b14-7+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.48, 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-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 9341423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).