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

C33H39N5O2 — CID 174400257

IUPAC5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc12
InChIInChI=1S/C33H39N5O2/c1-23-28-20-27(11-13-31(28)40-32(23)33(39)36-26-8-3-2-4-9-26)38-17-15-37(16-18-38)14-6-5-7-25-22-35-30-12-10-24(21-34)19-29(25)30/h10-13,19-20,22,26,35H,2-9,14-18H2,1H3,(H,36,39)
InChIKeyGDCZHIZQYLGDAA-UHFFFAOYSA-N
MW537.71 g/mol
LogP6.30
Rot. Bonds8

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

5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 174400257) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID174400257
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC Name5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc12
InChIInChI=1S/C33H39N5O2/c1-23-28-20-27(11-13-31(28)40-32(23)33(39)36-26-8-3-2-4-9-26)38-17-15-37(16-18-38)14-6-5-7-25-22-35-30-12-10-24(21-34)19-29(25)30/h10-13,19-20,22,26,35H,2-9,14-18H2,1H3,(H,36,39)
InChIKeyGDCZHIZQYLGDAA-UHFFFAOYSA-N
XLogP6.30
TPSA88.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylamino)ethyl]-1-benzofuran-2-carboxamide
CID 10163876
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 69419133
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
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]-1-benzofuran-2-carboxamide;sulfuric acid
CID 73389306
N-(2-amino-3-methylbutanoyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
CID 71092304
N-carbamoyl-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-propyl-1-benzofuran-2-carboxamide
CID 141411660
3-[4-[4-(2-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;oxamide;hydrochloride
CID 141371465
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
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-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-(cyclopropanecarbonyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 71092334
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide (CID 174400257) is 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCCCC2)oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc12.
What is the InChIKey of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GDCZHIZQYLGDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c1-23-28-20-27(11-13-31(28)40-32(23)33(39)36-26-8-3-2-4-9-26)38-17-15-37(16-18-38)14-6-5-7-25-22-35-30-12-10-24(21-34)19-29(25)30/h10-13,19-20,22,26,35H,2-9,14-18H2,1H3,(H,36,39).
What are the key properties of 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide?
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-cyclohexyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 174400257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).