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

C23H19N3O3 — CID 1350585

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3/c1-15-10-17(11-18(13-24)23(27)25-19-6-4-3-5-7-19)16(2)26(15)20-8-9-21-22(12-20)29-14-28-21/h3-12H,14H2,1-2H3,(H,25,27)/b18-11+
InChIKeyMSKUFWWKXYXMBU-WOJGMQOQSA-N
MW385.42 g/mol
LogP4.37
Rot. Bonds4

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

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 1350585) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide
PubChem CID1350585
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19N3O3/c1-15-10-17(11-18(13-24)23(27)25-19-6-4-3-5-7-19)16(2)26(15)20-8-9-21-22(12-20)29-14-28-21/h3-12H,14H2,1-2H3,(H,25,27)/b18-11+
InChIKeyMSKUFWWKXYXMBU-WOJGMQOQSA-N
XLogP4.37
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.37
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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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-phenylprop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide (CID 1350585) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)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-cyano-N-phenylprop-2-enamide?
The InChIKey is MSKUFWWKXYXMBU-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-10-17(11-18(13-24)23(27)25-19-6-4-3-5-7-19)16(2)26(15)20-8-9-21-22(12-20)29-14-28-21/h3-12H,14H2,1-2H3,(H,25,27)/b18-11+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 385.42 g/mol, XLogP of 4.37, 4 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-phenylprop-2-enamide is sourced from PubChem (CID 1350585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).