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

C20H21N3OS — CID 78827612

IUPAC3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCC(c1cccs1)N(C)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C20H21N3OS/c1-15(20-9-5-12-25-20)22(2)14-19(24)17-13-23(11-6-10-21)18-8-4-3-7-16(17)18/h3-5,7-9,12-13,15H,6,11,14H2,1-2H3
InChIKeyOSFOHILOZMSVAZ-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.49
Rot. Bonds7

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

3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile (PubChem CID 78827612) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile
PubChem CID78827612
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile
SMILESCC(c1cccs1)N(C)CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C20H21N3OS/c1-15(20-9-5-12-25-20)22(2)14-19(24)17-13-23(11-6-10-21)18-8-4-3-7-16(17)18/h3-5,7-9,12-13,15H,6,11,14H2,1-2H3
InChIKeyOSFOHILOZMSVAZ-UHFFFAOYSA-N
XLogP4.49
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 86909797
3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55431829
3-[3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55430741
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106
N-(2-cyanoethyl)-2-[methyl(1-thiophen-2-ylethyl)amino]-N-phenylacetamide
CID 51271554
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
1-[methyl(1-thiophen-2-ylethyl)amino]butan-2-one
CID 62040161

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile (CID 78827612) is 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile is CC(c1cccs1)N(C)CC(=O)c1cn(CCC#N)c2ccccc12.
What is the InChIKey of 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile?
The InChIKey is OSFOHILOZMSVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-15(20-9-5-12-25-20)22(2)14-19(24)17-13-23(11-6-10-21)18-8-4-3-7-16(17)18/h3-5,7-9,12-13,15H,6,11,14H2,1-2H3.
What are the key properties of 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile has a molecular weight of 351.48 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[methyl(1-thiophen-2-ylethyl)amino]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 78827612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).