(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C23H18FN3O3 — CID 1351616

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18FN3O3/c1-14-9-16(10-17(12-25)23(28)26-19-5-3-18(24)4-6-19)15(2)27(14)20-7-8-21-22(11-20)30-13-29-21/h3-11H,13H2,1-2H3,(H,26,28)/b17-10+
InChIKeyNHNHWOOMEYVKRC-LICLKQGHSA-N
MW403.41 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 1351616) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID1351616
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18FN3O3/c1-14-9-16(10-17(12-25)23(28)26-19-5-3-18(24)4-6-19)15(2)27(14)20-7-8-21-22(11-20)30-13-29-21/h3-11H,13H2,1-2H3,(H,26,28)/b17-10+
InChIKeyNHNHWOOMEYVKRC-LICLKQGHSA-N
XLogP4.51
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.51
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-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 1351616) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)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-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NHNHWOOMEYVKRC-LICLKQGHSA-N. The full InChI is InChI=1S/C23H18FN3O3/c1-14-9-16(10-17(12-25)23(28)26-19-5-3-18(24)4-6-19)15(2)27(14)20-7-8-21-22(11-20)30-13-29-21/h3-11H,13H2,1-2H3,(H,26,28)/b17-10+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 403.41 g/mol, XLogP of 4.51, 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-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 1351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).