3-(1,2,5-trimethylindol-3-yl)propanenitrile

C14H16N2 — CID 82492674

IUPAC3-(1,2,5-trimethylindol-3-yl)propanenitrile
SMILESCc1ccc2c(c1)c(CCC#N)c(C)n2C
InChIInChI=1S/C14H16N2/c1-10-6-7-14-13(9-10)12(5-4-8-15)11(2)16(14)3/h6-7,9H,4-5H2,1-3H3
InChIKeyDPFVYOCZBYBSLE-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.25
Rot. Bonds2

About 3-(1,2,5-trimethylindol-3-yl)propanenitrile

3-(1,2,5-trimethylindol-3-yl)propanenitrile (PubChem CID 82492674) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(1,2,5-trimethylindol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,2,5-trimethylindol-3-yl)propanenitrile
PubChem CID82492674
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(1,2,5-trimethylindol-3-yl)propanenitrile
SMILESCc1ccc2c(c1)c(CCC#N)c(C)n2C
InChIInChI=1S/C14H16N2/c1-10-6-7-14-13(9-10)12(5-4-8-15)11(2)16(14)3/h6-7,9H,4-5H2,1-3H3
InChIKeyDPFVYOCZBYBSLE-UHFFFAOYSA-N
XLogP3.25
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-tert-butyl-1,2-dimethylindol-3-yl)propanenitrile
CID 82499617
N,N-dimethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 59939722
N-ethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 82495215
N,N-dimethyl-3-(1,2,5-trimethylindol-3-yl)propan-1-amine
CID 170866976
methyl 4-(1,2,5-trimethylindol-3-yl)butanoate
CID 170946702
1,2,5-trimethylindole-3-thiol
CID 142076478
2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
CID 82494814
3-(1,6-dimethylbenzimidazol-2-yl)propanenitrile
CID 166647798
3-(1,2,6-trimethylindol-3-yl)propan-1-amine
CID 82493187
16,20-dimethyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 164939565
2-amino-1,5-dimethylindole-3-carbonitrile
CID 21025755
4-(1,2,6-trimethylindol-3-yl)butan-2-amine
CID 82495296

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,5-trimethylindol-3-yl)propanenitrile?
The IUPAC name of 3-(1,2,5-trimethylindol-3-yl)propanenitrile (CID 82492674) is 3-(1,2,5-trimethylindol-3-yl)propanenitrile.
What is the SMILES notation for 3-(1,2,5-trimethylindol-3-yl)propanenitrile?
The canonical SMILES for 3-(1,2,5-trimethylindol-3-yl)propanenitrile is Cc1ccc2c(c1)c(CCC#N)c(C)n2C.
What is the InChIKey of 3-(1,2,5-trimethylindol-3-yl)propanenitrile?
The InChIKey is DPFVYOCZBYBSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-10-6-7-14-13(9-10)12(5-4-8-15)11(2)16(14)3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-(1,2,5-trimethylindol-3-yl)propanenitrile?
3-(1,2,5-trimethylindol-3-yl)propanenitrile has a molecular weight of 212.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,5-trimethylindol-3-yl)propanenitrile is sourced from PubChem (CID 82492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).