3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C22H23N5O — CID 166190020

IUPAC3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCC(c3cnc[nH]3)CC2)c2ccccc21
InChIInChI=1S/C22H23N5O/c23-10-3-11-27-15-18(19-4-1-2-5-21(19)27)6-7-22(28)26-12-8-17(9-13-26)20-14-24-16-25-20/h1-2,4-7,14-17H,3,8-9,11-13H2,(H,24,25)/b7-6+
InChIKeyISKUYWHOVGVDNG-VOTSOKGWSA-N
MW373.46 g/mol
LogP3.70
Rot. Bonds5

About 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 166190020) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID166190020
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCC(c3cnc[nH]3)CC2)c2ccccc21
InChIInChI=1S/C22H23N5O/c23-10-3-11-27-15-18(19-4-1-2-5-21(19)27)6-7-22(28)26-12-8-17(9-13-26)20-14-24-16-25-20/h1-2,4-7,14-17H,3,8-9,11-13H2,(H,24,25)/b7-6+
InChIKeyISKUYWHOVGVDNG-VOTSOKGWSA-N
XLogP3.70
TPSA77.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.70
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-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24618323
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909
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
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 34577313
3-[1-(2-cyanoethyl)indol-3-yl]-N-cyclopropyl-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 103598156
(E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 55622345
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 166190020) is 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCC(c3cnc[nH]3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is ISKUYWHOVGVDNG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23N5O/c23-10-3-11-27-15-18(19-4-1-2-5-21(19)27)6-7-22(28)26-12-8-17(9-13-26)20-14-24-16-25-20/h1-2,4-7,14-17H,3,8-9,11-13H2,(H,24,25)/b7-6+.
What are the key properties of 3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 373.46 g/mol, XLogP of 3.70, 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-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 166190020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).