2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile

C22H24N2O2 — CID 3897097

IUPAC2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cc(C)n(C3CCCC3)c2C)cc1
InChIInChI=1S/C22H24N2O2/c1-15-12-21(16(2)24(15)19-6-4-5-7-19)22(25)18(14-23)13-17-8-10-20(26-3)11-9-17/h8-13,19H,4-7H2,1-3H3
InChIKeyNPWCRLROZFOAIH-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.02
Rot. Bonds5

About 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile

2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 3897097) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID3897097
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C=C(C#N)C(=O)c2cc(C)n(C3CCCC3)c2C)cc1
InChIInChI=1S/C22H24N2O2/c1-15-12-21(16(2)24(15)19-6-4-5-7-19)22(25)18(14-23)13-17-8-10-20(26-3)11-9-17/h8-13,19H,4-7H2,1-3H3
InChIKeyNPWCRLROZFOAIH-UHFFFAOYSA-N
XLogP5.02
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 3897097) is 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C=C(C#N)C(=O)c2cc(C)n(C3CCCC3)c2C)cc1.
What is the InChIKey of 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is NPWCRLROZFOAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-15-12-21(16(2)24(15)19-6-4-5-7-19)22(25)18(14-23)13-17-8-10-20(26-3)11-9-17/h8-13,19H,4-7H2,1-3H3.
What are the key properties of 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 348.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyl-2,5-dimethylpyrrole-3-carbonyl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3897097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).