2-(6-aminoindol-1-yl)butanenitrile

C12H13N3 — CID 165482144

IUPAC2-(6-aminoindol-1-yl)butanenitrile
SMILESCCC(C#N)n1ccc2ccc(N)cc21
InChIInChI=1S/C12H13N3/c1-2-11(8-13)15-6-5-9-3-4-10(14)7-12(9)15/h3-7,11H,2,14H2,1H3
InChIKeyQBLHAFXJUZFPHZ-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.70
Rot. Bonds2

About 2-(6-aminoindol-1-yl)butanenitrile

2-(6-aminoindol-1-yl)butanenitrile (PubChem CID 165482144) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-(6-aminoindol-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(6-aminoindol-1-yl)butanenitrile
PubChem CID165482144
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-(6-aminoindol-1-yl)butanenitrile
SMILESCCC(C#N)n1ccc2ccc(N)cc21
InChIInChI=1S/C12H13N3/c1-2-11(8-13)15-6-5-9-3-4-10(14)7-12(9)15/h3-7,11H,2,14H2,1H3
InChIKeyQBLHAFXJUZFPHZ-UHFFFAOYSA-N
XLogP2.70
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentan-2-ylindol-6-amine
CID 165482148
1-(1-cyanopropyl)indole-4-carboxylic acid
CID 115003069
1-(methoxymethyl)indol-6-amine
CID 65365107
2-(6-aminoindol-1-yl)-N-butan-2-ylacetamide
CID 43308924
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-(2-ethylbutyl)indole-6-carbonitrile
CID 114015638
5-[(6-aminoindol-1-yl)methyl]-2-fluorobenzonitrile
CID 107880798
1-(3-methoxypropyl)indol-6-amine
CID 58005499
1-benzylindol-6-amine
CID 69325204
2-(6-aminoindol-1-yl)-N-pentan-2-ylacetamide
CID 61490204
1-pent-4-en-2-ylindol-5-amine
CID 165472225

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminoindol-1-yl)butanenitrile?
The IUPAC name of 2-(6-aminoindol-1-yl)butanenitrile (CID 165482144) is 2-(6-aminoindol-1-yl)butanenitrile.
What is the SMILES notation for 2-(6-aminoindol-1-yl)butanenitrile?
The canonical SMILES for 2-(6-aminoindol-1-yl)butanenitrile is CCC(C#N)n1ccc2ccc(N)cc21.
What is the InChIKey of 2-(6-aminoindol-1-yl)butanenitrile?
The InChIKey is QBLHAFXJUZFPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-2-11(8-13)15-6-5-9-3-4-10(14)7-12(9)15/h3-7,11H,2,14H2,1H3.
What are the key properties of 2-(6-aminoindol-1-yl)butanenitrile?
2-(6-aminoindol-1-yl)butanenitrile has a molecular weight of 199.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminoindol-1-yl)butanenitrile is sourced from PubChem (CID 165482144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).