4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile

C17H20N4O — CID 51107120

IUPAC4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H20N4O/c18-7-3-4-8-20-9-11-21(12-10-20)17(22)16-13-14-5-1-2-6-15(14)19-16/h1-2,5-6,13,19H,3-4,8-12H2
InChIKeyRRAVSEDFBAUPHJ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.23
Rot. Bonds4

About 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile

4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile (PubChem CID 51107120) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile
PubChem CID51107120
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C17H20N4O/c18-7-3-4-8-20-9-11-21(12-10-20)17(22)16-13-14-5-1-2-6-15(14)19-16/h1-2,5-6,13,19H,3-4,8-12H2
InChIKeyRRAVSEDFBAUPHJ-UHFFFAOYSA-N
XLogP2.23
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
[4-(2-cyclohexylethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 22660610
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 167764803
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
1H-indol-2-yl-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 26313190
1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-5-piperidin-1-ylpentane-1,5-dione
CID 29140624
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
(4-benzhydrylpiperazin-1-yl)-(1H-indol-2-yl)methanone
CID 4231166
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
1H-indol-2-yl(piperazin-1-yl)methanone;hydrochloride
CID 47003021
1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119767406
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9225899

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile (CID 51107120) is 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile is N#CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is RRAVSEDFBAUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-7-3-4-8-20-9-11-21(12-10-20)17(22)16-13-14-5-1-2-6-15(14)19-16/h1-2,5-6,13,19H,3-4,8-12H2.
What are the key properties of 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile?
4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 296.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 51107120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).