4-[7-(2-aminobutyl)indol-1-yl]butanenitrile

C16H21N3 — CID 102917322

IUPAC4-[7-(2-aminobutyl)indol-1-yl]butanenitrile
SMILESCCC(N)Cc1cccc2ccn(CCCC#N)c12
InChIInChI=1S/C16H21N3/c1-2-15(18)12-14-7-5-6-13-8-11-19(16(13)14)10-4-3-9-17/h5-8,11,15H,2-4,10,12,18H2,1H3
InChIKeyVJAOPXHYNBYJFC-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.22
Rot. Bonds6

About 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile

4-[7-(2-aminobutyl)indol-1-yl]butanenitrile (PubChem CID 102917322) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[7-(2-aminobutyl)indol-1-yl]butanenitrile
PubChem CID102917322
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-[7-(2-aminobutyl)indol-1-yl]butanenitrile
SMILESCCC(N)Cc1cccc2ccn(CCCC#N)c12
InChIInChI=1S/C16H21N3/c1-2-15(18)12-14-7-5-6-13-8-11-19(16(13)14)10-4-3-9-17/h5-8,11,15H,2-4,10,12,18H2,1H3
InChIKeyVJAOPXHYNBYJFC-UHFFFAOYSA-N
XLogP3.22
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methylpentyl)indol-7-yl]butan-2-amine
CID 102917352
4-[7-(methylaminomethyl)indol-1-yl]butanenitrile
CID 102913981
1-[1-(2-ethylbutyl)indol-7-yl]butan-2-amine
CID 102917351
1-[1-(1,3-thiazol-2-ylmethyl)indol-7-yl]butan-2-amine
CID 102917327
5-[7-(aminomethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102913556
[1-(4-methylpentyl)indol-7-yl]methanamine
CID 83169213
5-[7-(2-aminoethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102917116
1-[1-[2-(2-methylpropoxy)ethyl]indol-7-yl]propan-2-amine
CID 106457568
(2S)-1-naphthalen-1-ylbutan-2-amine
CID 178163209
7-ethyl-1-(3-methylsulfanylpropyl)indole
CID 116618726
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
[1-(3-ethylsulfanylpropyl)indol-7-yl]methanamine
CID 113474456

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile?
The IUPAC name of 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile (CID 102917322) is 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile?
The canonical SMILES for 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile is CCC(N)Cc1cccc2ccn(CCCC#N)c12.
What is the InChIKey of 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile?
The InChIKey is VJAOPXHYNBYJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-15(18)12-14-7-5-6-13-8-11-19(16(13)14)10-4-3-9-17/h5-8,11,15H,2-4,10,12,18H2,1H3.
What are the key properties of 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile?
4-[7-(2-aminobutyl)indol-1-yl]butanenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-aminobutyl)indol-1-yl]butanenitrile is sourced from PubChem (CID 102917322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).