3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile

C23H25N3O2 — CID 55430741

IUPAC3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
SMILESCCOc1ccc(CN(C)CC(=O)c2cn(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O2/c1-3-28-19-11-9-18(10-12-19)15-25(2)17-23(27)21-16-26(14-6-13-24)22-8-5-4-7-20(21)22/h4-5,7-12,16H,3,6,14-15,17H2,1-2H3
InChIKeyQPWYPUIHEKKMKP-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.27
Rot. Bonds9

About 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile (PubChem CID 55430741) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
PubChem CID55430741
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile
SMILESCCOc1ccc(CN(C)CC(=O)c2cn(CCC#N)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O2/c1-3-28-19-11-9-18(10-12-19)15-25(2)17-23(27)21-16-26(14-6-13-24)22-8-5-4-7-20(21)22/h4-5,7-12,16H,3,6,14-15,17H2,1-2H3
InChIKeyQPWYPUIHEKKMKP-UHFFFAOYSA-N
XLogP4.27
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
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-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
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
[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-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 16543620
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55841909
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile (CID 55430741) is 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile is CCOc1ccc(CN(C)CC(=O)c2cn(CCC#N)c3ccccc23)cc1.
What is the InChIKey of 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
The InChIKey is QPWYPUIHEKKMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-3-28-19-11-9-18(10-12-19)15-25(2)17-23(27)21-16-26(14-6-13-24)22-8-5-4-7-20(21)22/h4-5,7-12,16H,3,6,14-15,17H2,1-2H3.
What are the key properties of 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile has a molecular weight of 375.47 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55430741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).