3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile

C18H23N3O — CID 86909797

IUPAC3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCCCCN(C)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C18H23N3O/c1-3-4-11-20(2)14-18(22)16-13-21(12-7-10-19)17-9-6-5-8-15(16)17/h5-6,8-9,13H,3-4,7,11-12,14H2,1-2H3
InChIKeyXZHJFXXJDLBLRV-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.47
Rot. Bonds8

About 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile (PubChem CID 86909797) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
PubChem CID86909797
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCCCCN(C)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C18H23N3O/c1-3-4-11-20(2)14-18(22)16-13-21(12-7-10-19)17-9-6-5-8-15(16)17/h5-6,8-9,13H,3-4,7,11-12,14H2,1-2H3
InChIKeyXZHJFXXJDLBLRV-UHFFFAOYSA-N
XLogP3.47
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55430741
3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55431829
3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile
CID 78827612
2-[[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 78818987
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
3-[3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526464
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
(Z)-3-(1-pentylindol-3-yl)-2,3-diphenylprop-2-enenitrile
CID 102432430
3-[3-[2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 7175021

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile (CID 86909797) is 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile is CCCCN(C)CC(=O)c1cn(CCC#N)c2ccccc12.
What is the InChIKey of 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The InChIKey is XZHJFXXJDLBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-4-11-20(2)14-18(22)16-13-21(12-7-10-19)17-9-6-5-8-15(16)17/h5-6,8-9,13H,3-4,7,11-12,14H2,1-2H3.
What are the key properties of 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile has a molecular weight of 297.40 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 86909797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).