3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride

C27H31ClN6O3 — CID 141371465

IUPAC3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
SMILESCl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5cocc5c4)CC3)c2c1.NC(=O)C(N)=O
InChIInChI=1S/C25H26N4O.C2H4N2O2.ClH/c26-15-19-4-7-25-24(13-19)20(16-27-25)3-1-2-8-28-9-11-29(12-10-28)23-6-5-21-17-30-18-22(21)14-23;3-1(5)2(4)6;/h4-7,13-14,16-18,27H,1-3,8-12H2;(H2,3,5)(H2,4,6);1H
InChIKeyYSUAZOXVMQAHOX-UHFFFAOYSA-N
MW523.04 g/mol
LogP3.31
Rot. Bonds6

About 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride

3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride (PubChem CID 141371465) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
PubChem CID141371465
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC Name3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
SMILESCl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5cocc5c4)CC3)c2c1.NC(=O)C(N)=O
InChIInChI=1S/C25H26N4O.C2H4N2O2.ClH/c26-15-19-4-7-25-24(13-19)20(16-27-25)3-1-2-8-28-9-11-29(12-10-28)23-6-5-21-17-30-18-22(21)14-23;3-1(5)2(4)6;/h4-7,13-14,16-18,27H,1-3,8-12H2;(H2,3,5)(H2,4,6);1H
InChIKeyYSUAZOXVMQAHOX-UHFFFAOYSA-N
XLogP3.31
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
5-[4-[2-(5-cyano-1H-indol-3-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 58656079
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
CID 141411660
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 10163876
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 69419961
N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 71092304
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 69419133
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 71092334
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride?
The IUPAC name of 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride (CID 141371465) is 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride.
What is the SMILES notation for 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride?
The canonical SMILES for 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride is Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5cocc5c4)CC3)c2c1.NC(=O)C(N)=O.
What is the InChIKey of 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride?
The InChIKey is YSUAZOXVMQAHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O.C2H4N2O2.ClH/c26-15-19-4-7-25-24(13-19)20(16-27-25)3-1-2-8-28-9-11-29(12-10-28)23-6-5-21-17-30-18-22(21)14-23;3-1(5)2(4)6;/h4-7,13-14,16-18,27H,1-3,8-12H2;(H2,3,5)(H2,4,6);1H.
What are the key properties of 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride?
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride has a molecular weight of 523.04 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride is sourced from PubChem (CID 141371465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).