3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile

C19H18BrN3OS — CID 55431829

IUPAC3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
SMILESCN(CC(=O)c1cn(CCC#N)c2ccccc12)Cc1ccc(Br)s1
InChIInChI=1S/C19H18BrN3OS/c1-22(11-14-7-8-19(20)25-14)13-18(24)16-12-23(10-4-9-21)17-6-3-2-5-15(16)17/h2-3,5-8,12H,4,10-11,13H2,1H3
InChIKeySRVLYEDXJPVBBH-UHFFFAOYSA-N
MW416.34 g/mol
LogP4.69
Rot. Bonds7

About 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile (PubChem CID 55431829) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
PubChem CID55431829
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
SMILESCN(CC(=O)c1cn(CCC#N)c2ccccc12)Cc1ccc(Br)s1
InChIInChI=1S/C19H18BrN3OS/c1-22(11-14-7-8-19(20)25-14)13-18(24)16-12-23(10-4-9-21)17-6-3-2-5-15(16)17/h2-3,5-8,12H,4,10-11,13H2,1H3
InChIKeySRVLYEDXJPVBBH-UHFFFAOYSA-N
XLogP4.69
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 54.69
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-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
CID 55430741
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-bromobenzoate
CID 7775299
[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
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] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
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] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55311106

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile (CID 55431829) is 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile is CN(CC(=O)c1cn(CCC#N)c2ccccc12)Cc1ccc(Br)s1.
What is the InChIKey of 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The InChIKey is SRVLYEDXJPVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS/c1-22(11-14-7-8-19(20)25-14)13-18(24)16-12-23(10-4-9-21)17-6-3-2-5-15(16)17/h2-3,5-8,12H,4,10-11,13H2,1H3.
What are the key properties of 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile has a molecular weight of 416.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55431829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).