2-(3-methyl-1H-indol-5-yl)butanenitrile

C13H14N2 — CID 116996552

IUPAC2-(3-methyl-1H-indol-5-yl)butanenitrile
SMILESCCC(C#N)c1ccc2[nH]cc(C)c2c1
InChIInChI=1S/C13H14N2/c1-3-10(7-14)11-4-5-13-12(6-11)9(2)8-15-13/h4-6,8,10,15H,3H2,1-2H3
InChIKeyYSVJCLMIJYFIIN-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.49
Rot. Bonds2

About 2-(3-methyl-1H-indol-5-yl)butanenitrile

2-(3-methyl-1H-indol-5-yl)butanenitrile (PubChem CID 116996552) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-(3-methyl-1H-indol-5-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-methyl-1H-indol-5-yl)butanenitrile
PubChem CID116996552
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name2-(3-methyl-1H-indol-5-yl)butanenitrile
SMILESCCC(C#N)c1ccc2[nH]cc(C)c2c1
InChIInChI=1S/C13H14N2/c1-3-10(7-14)11-4-5-13-12(6-11)9(2)8-15-13/h4-6,8,10,15H,3H2,1-2H3
InChIKeyYSVJCLMIJYFIIN-UHFFFAOYSA-N
XLogP3.49
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-(3-methyl-1H-indol-5-yl)butan-1-ol
CID 116996548
5-pentan-3-yl-1H-indole-3-carbonitrile
CID 142876816
ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3,5-dimethyl-1H-indole
CID 142943492
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
5-ethoxy-3-methyl-1H-indole
CID 82490542
3-methyl-5-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole
CID 178169617
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
4-methylbenzenethiol;3-methyl-1H-indole-5-carbonitrile
CID 142472360
ethane;2-phenylbutanenitrile
CID 91343198
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1H-indol-5-yl)butanenitrile?
The IUPAC name of 2-(3-methyl-1H-indol-5-yl)butanenitrile (CID 116996552) is 2-(3-methyl-1H-indol-5-yl)butanenitrile.
What is the SMILES notation for 2-(3-methyl-1H-indol-5-yl)butanenitrile?
The canonical SMILES for 2-(3-methyl-1H-indol-5-yl)butanenitrile is CCC(C#N)c1ccc2[nH]cc(C)c2c1.
What is the InChIKey of 2-(3-methyl-1H-indol-5-yl)butanenitrile?
The InChIKey is YSVJCLMIJYFIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-10(7-14)11-4-5-13-12(6-11)9(2)8-15-13/h4-6,8,10,15H,3H2,1-2H3.
What are the key properties of 2-(3-methyl-1H-indol-5-yl)butanenitrile?
2-(3-methyl-1H-indol-5-yl)butanenitrile has a molecular weight of 198.27 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1H-indol-5-yl)butanenitrile is sourced from PubChem (CID 116996552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).