5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide

C29H34N6O2 — CID 10163876

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESCNCCNC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C29H34N6O2/c1-31-9-10-32-29(36)28-18-23-17-24(6-8-27(23)37-28)35-14-12-34(13-15-35)11-3-2-4-22-20-33-26-7-5-21(19-30)16-25(22)26/h5-8,16-18,20,31,33H,2-4,9-15H2,1H3,(H,32,36)
InChIKeyUXOBIZYQXZQIAM-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.88
Rot. Bonds10

About 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 10163876) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
PubChem CID10163876
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide
SMILESCNCCNC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1
InChIInChI=1S/C29H34N6O2/c1-31-9-10-32-29(36)28-18-23-17-24(6-8-27(23)37-28)35-14-12-34(13-15-35)11-3-2-4-22-20-33-26-7-5-21(19-30)16-25(22)26/h5-8,16-18,20,31,33H,2-4,9-15H2,1H3,(H,32,36)
InChIKeyUXOBIZYQXZQIAM-UHFFFAOYSA-N
XLogP3.88
TPSA100.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 69419961
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 69419179
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]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 69419842
5-[4-[2-(5-cyano-1H-indol-3-yl)ethyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 58656079
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-(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
3-(4-chlorobutyl)-5-isocyano-1H-indole;ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 159793693
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide (CID 10163876) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide is CNCCNC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2o1.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
The InChIKey is UXOBIZYQXZQIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-31-9-10-32-29(36)28-18-23-17-24(6-8-27(23)37-28)35-14-12-34(13-15-35)11-3-2-4-22-20-33-26-7-5-21(19-30)16-25(22)26/h5-8,16-18,20,31,33H,2-4,9-15H2,1H3,(H,32,36).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10163876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).