4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile

C20H18N2 — CID 16752819

IUPAC4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2)n1CCc1ccccc1
InChIInChI=1S/C20H18N2/c1-16-7-12-20(19-10-8-18(15-21)9-11-19)22(16)14-13-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
InChIKeyRZMMCQKWTVCCOB-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.58
Rot. Bonds4

About 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile

4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile (PubChem CID 16752819) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile
PubChem CID16752819
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile
SMILESCc1ccc(-c2ccc(C#N)cc2)n1CCc1ccccc1
InChIInChI=1S/C20H18N2/c1-16-7-12-20(19-10-8-18(15-21)9-11-19)22(16)14-13-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
InChIKeyRZMMCQKWTVCCOB-UHFFFAOYSA-N
XLogP4.58
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
2-methyl-1,5-bis(2-phenylethyl)pyrrole
CID 102088618
5-phenyl-1-(3-phenylpropyl)pyrrole-2-carbonitrile
CID 91606925
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
4-(8-phenyloctyl)benzonitrile
CID 21257462
1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86588891
4-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16509567
2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]acetonitrile
CID 12951925
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(3-benzyl-1-methylindol-2-yl)benzonitrile
CID 102600106
[4-(4-cyanophenyl)phenyl] 3-phenylpropanoate
CID 3875588

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile (CID 16752819) is 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile is Cc1ccc(-c2ccc(C#N)cc2)n1CCc1ccccc1.
What is the InChIKey of 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile?
The InChIKey is RZMMCQKWTVCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c1-16-7-12-20(19-10-8-18(15-21)9-11-19)22(16)14-13-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3.
What are the key properties of 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile?
4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-(2-phenylethyl)pyrrol-2-yl]benzonitrile is sourced from PubChem (CID 16752819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).