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

C16H19N3O2 — CID 110880242

IUPAC3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCN(CCO)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C16H19N3O2/c1-18(9-10-20)12-16(21)14-11-19(8-4-7-17)15-6-3-2-5-13(14)15/h2-3,5-6,11,20H,4,8-10,12H2,1H3
InChIKeyAQOHSFLGDDLUDE-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.66
Rot. Bonds7

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

3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile (PubChem CID 110880242) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
PubChem CID110880242
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCN(CCO)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C16H19N3O2/c1-18(9-10-20)12-16(21)14-11-19(8-4-7-17)15-6-3-2-5-13(14)15/h2-3,5-6,11,20H,4,8-10,12H2,1H3
InChIKeyAQOHSFLGDDLUDE-UHFFFAOYSA-N
XLogP1.66
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 86909797
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-[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
2-[[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 78818987
3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55841909
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
CID 7634007
methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112798431

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile (CID 110880242) is 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile is CN(CCO)CC(=O)c1cn(CCC#N)c2ccccc12.
What is the InChIKey of 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
The InChIKey is AQOHSFLGDDLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18(9-10-20)12-16(21)14-11-19(8-4-7-17)15-6-3-2-5-13(14)15/h2-3,5-6,11,20H,4,8-10,12H2,1H3.
What are the key properties of 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile has a molecular weight of 285.35 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 110880242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).