(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile

C20H17N3 — CID 921356

IUPAC(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H17N3/c1-15-11-18(12-19(13-21)17-7-4-3-5-8-17)16(2)23(15)20-9-6-10-22-14-20/h3-12,14H,1-2H3/b19-12-
InChIKeyVYRBMCIUTGUZHE-UNOMPAQXSA-N
MW299.38 g/mol
LogP4.55
Rot. Bonds3

About (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile

(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile (PubChem CID 921356) has the molecular formula C20H17N3 and a molecular weight of 299.38 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
PubChem CID921356
Molecular FormulaC20H17N3
Molecular Weight299.38 g/mol
Exact Mass299.14
IUPAC Name(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H17N3/c1-15-11-18(12-19(13-21)17-7-4-3-5-8-17)16(2)23(15)20-9-6-10-22-14-20/h3-12,14H,1-2H3/b19-12-
InChIKeyVYRBMCIUTGUZHE-UNOMPAQXSA-N
XLogP4.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile (CID 921356) is (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile is Cc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1cccnc1.
What is the InChIKey of (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
The InChIKey is VYRBMCIUTGUZHE-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H17N3/c1-15-11-18(12-19(13-21)17-7-4-3-5-8-17)16(2)23(15)20-9-6-10-22-14-20/h3-12,14H,1-2H3/b19-12-.
What are the key properties of (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile?
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile has a molecular weight of 299.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 921356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).