3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

C20H24N4O3 — CID 55841909

IUPAC3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCOCC(=O)N1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C20H24N4O3/c1-27-15-20(26)23-11-9-22(10-12-23)14-19(25)17-13-24(8-4-7-21)18-6-3-2-5-16(17)18/h2-3,5-6,13H,4,8-12,14-15H2,1H3
InChIKeyFBVQKSQWBLWZMP-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.53
Rot. Bonds7

About 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55841909) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
PubChem CID55841909
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCOCC(=O)N1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C20H24N4O3/c1-27-15-20(26)23-11-9-22(10-12-23)14-19(25)17-13-24(8-4-7-21)18-6-3-2-5-16(17)18/h2-3,5-6,13H,4,8-12,14-15H2,1H3
InChIKeyFBVQKSQWBLWZMP-UHFFFAOYSA-N
XLogP1.53
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55566277
tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524848
1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526464
3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
3-[3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
3-[3-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55627943
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112798431
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55988231
3-[3-[2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 56526987
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (CID 55841909) is 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is COCC(=O)N1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1.
What is the InChIKey of 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is FBVQKSQWBLWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-27-15-20(26)23-11-9-22(10-12-23)14-19(25)17-13-24(8-4-7-21)18-6-3-2-5-16(17)18/h2-3,5-6,13H,4,8-12,14-15H2,1H3.
What are the key properties of 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 368.44 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55841909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).