(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide

C23H21N3O2 — CID 50855772

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21N3O2/c1-3-18-6-4-5-7-22(18)25-23(27)19(15-24)14-17-12-13-26(16-17)20-8-10-21(28-2)11-9-20/h4-14,16H,3H2,1-2H3,(H,25,27)/b19-14+
InChIKeyISVJNSJOJWLDKI-XMHGGMMESA-N
MW371.44 g/mol
LogP4.59
Rot. Bonds6

About (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide

(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 50855772) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
PubChem CID50855772
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(-c2ccc(OC)cc2)c1
InChIInChI=1S/C23H21N3O2/c1-3-18-6-4-5-7-22(18)25-23(27)19(15-24)14-17-12-13-26(16-17)20-8-10-21(28-2)11-9-20/h4-14,16H,3H2,1-2H3,(H,25,27)/b19-14+
InChIKeyISVJNSJOJWLDKI-XMHGGMMESA-N
XLogP4.59
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-3-yl)prop-2-enamide
CID 50853543
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide
CID 50855755
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-2-cyano-3-(1-cyclohexylpyrrol-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 50854843
(E)-2-cyano-N-(2-ethylphenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 1278925
(E)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 50858081
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 126102282
(E)-2-cyano-3-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 729037
(E)-N-(2-chlorophenyl)-2-cyano-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enamide
CID 50858106
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 21374285

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide (CID 50855772) is (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C/c1ccn(-c2ccc(OC)cc2)c1.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is ISVJNSJOJWLDKI-XMHGGMMESA-N. The full InChI is InChI=1S/C23H21N3O2/c1-3-18-6-4-5-7-22(18)25-23(27)19(15-24)14-17-12-13-26(16-17)20-8-10-21(28-2)11-9-20/h4-14,16H,3H2,1-2H3,(H,25,27)/b19-14+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 371.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 50855772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).