3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C26H25N5O — CID 24618323

IUPAC3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O/c27-14-6-16-30-17-19(21-8-1-4-11-24(21)30)12-13-25(32)31-15-5-7-20(18-31)26-28-22-9-2-3-10-23(22)29-26/h1-4,8-13,17,20H,5-7,15-16,18H2,(H,28,29)/b13-12+
InChIKeyTYMWNMDHIPSZDB-OUKQBFOZSA-N
MW423.52 g/mol
LogP4.85
Rot. Bonds5

About 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 24618323) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID24618323
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O/c27-14-6-16-30-17-19(21-8-1-4-11-24(21)30)12-13-25(32)31-15-5-7-20(18-31)26-28-22-9-2-3-10-23(22)29-26/h1-4,8-13,17,20H,5-7,15-16,18H2,(H,28,29)/b13-12+
InChIKeyTYMWNMDHIPSZDB-OUKQBFOZSA-N
XLogP4.85
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
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3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 166190020
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
3-[3-[(E)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24513270
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
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1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 71961008
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
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methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 24618323) is 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc21.
What is the InChIKey of 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is TYMWNMDHIPSZDB-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H25N5O/c27-14-6-16-30-17-19(21-8-1-4-11-24(21)30)12-13-25(32)31-15-5-7-20(18-31)26-28-22-9-2-3-10-23(22)29-26/h1-4,8-13,17,20H,5-7,15-16,18H2,(H,28,29)/b13-12+.
What are the key properties of 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 423.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 24618323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).