(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C22H21N3O3 — CID 1117842

IUPAC(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccco3)c2C)cc1
InChIInChI=1S/C22H21N3O3/c1-15-11-17(16(2)25(15)19-6-8-20(27-3)9-7-19)12-18(13-23)22(26)24-14-21-5-4-10-28-21/h4-12H,14H2,1-3H3,(H,24,26)/b18-12+
InChIKeyBECVXQWUNWUMBC-LDADJPATSA-N
MW375.43 g/mol
LogP3.92
Rot. Bonds6

About (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 1117842) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID1117842
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccco3)c2C)cc1
InChIInChI=1S/C22H21N3O3/c1-15-11-17(16(2)25(15)19-6-8-20(27-3)9-7-19)12-18(13-23)22(26)24-14-21-5-4-10-28-21/h4-12H,14H2,1-3H3,(H,24,26)/b18-12+
InChIKeyBECVXQWUNWUMBC-LDADJPATSA-N
XLogP3.92
TPSA80.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.92
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)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 1117842) is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccco3)c2C)cc1.
What is the InChIKey of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is BECVXQWUNWUMBC-LDADJPATSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-11-17(16(2)25(15)19-6-8-20(27-3)9-7-19)12-18(13-23)22(26)24-14-21-5-4-10-28-21/h4-12H,14H2,1-3H3,(H,24,26)/b18-12+.
What are the key properties of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 1117842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).