1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile

C22H19N3 — CID 102427670

IUPAC1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile
SMILESCc1[nH]c2ccccc2c1C1C=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C22H19N3/c1-16-22(20-9-5-6-10-21(20)24-16)19-11-12-25(15-18(19)13-23)14-17-7-3-2-4-8-17/h2-12,15,19,24H,14H2,1H3
InChIKeyCBGANGXDTKKPKX-UHFFFAOYSA-N
MW325.42 g/mol
LogP5.00
Rot. Bonds3

About 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile

1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile (PubChem CID 102427670) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile
PubChem CID102427670
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile
SMILESCc1[nH]c2ccccc2c1C1C=CN(Cc2ccccc2)C=C1C#N
InChIInChI=1S/C22H19N3/c1-16-22(20-9-5-6-10-21(20)24-16)19-11-12-25(15-18(19)13-23)14-17-7-3-2-4-8-17/h2-12,15,19,24H,14H2,1H3
InChIKeyCBGANGXDTKKPKX-UHFFFAOYSA-N
XLogP5.00
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-1-benzyl-4H-pyridine-3-carbonitrile
CID 101224071
1-benzyl-4-phenyl-4H-pyridine-3,5-dicarbonitrile
CID 155517875
13-benzyl-11-thia-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7,14-pentaene-15-carbonitrile
CID 102440319
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
3-(aziridin-2-yl)-2-methyl-1H-indole
CID 82468105
3-methyl-1H-indole-2-carbonitrile
CID 593371
4-(2-methyl-1H-indol-3-yl)benzonitrile
CID 39231480
3-(3,3-dimethyloxiran-2-yl)-2-methyl-1H-indole
CID 116864052
2-[3-(2-methyl-1H-indol-3-yl)pyrrolidin-1-yl]ethanamine
CID 82622295
2,2-difluoro-2-(2-methyl-1H-indol-3-yl)acetonitrile
CID 116840602
(2R)-2-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]pentanedinitrile
CID 94393048
2-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 29442

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile (CID 102427670) is 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile is Cc1[nH]c2ccccc2c1C1C=CN(Cc2ccccc2)C=C1C#N.
What is the InChIKey of 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile?
The InChIKey is CBGANGXDTKKPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/c1-16-22(20-9-5-6-10-21(20)24-16)19-11-12-25(15-18(19)13-23)14-17-7-3-2-4-8-17/h2-12,15,19,24H,14H2,1H3.
What are the key properties of 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile?
1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile has a molecular weight of 325.42 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-methyl-1H-indol-3-yl)-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 102427670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).