3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C23H21N3O — CID 55334909

IUPAC3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C23H21N3O/c24-14-6-15-25-17-19(20-9-2-4-11-22(20)25)12-13-23(27)26-16-5-8-18-7-1-3-10-21(18)26/h1-4,7,9-13,17H,5-6,8,15-16H2/b13-12+
InChIKeyHBCZVBSFAVWFTM-OUKQBFOZSA-N
MW355.44 g/mol
LogP4.55
Rot. Bonds4

About 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 55334909) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID55334909
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCCc3ccccc32)c2ccccc21
InChIInChI=1S/C23H21N3O/c24-14-6-15-25-17-19(20-9-2-4-11-22(20)25)12-13-23(27)26-16-5-8-18-7-1-3-10-21(18)26/h1-4,7,9-13,17H,5-6,8,15-16H2/b13-12+
InChIKeyHBCZVBSFAVWFTM-OUKQBFOZSA-N
XLogP4.55
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712928
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799
3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 166190020
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51146645
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
3-[3-[(E)-3-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24618323
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712947
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 891210

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 55334909) is 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCCc3ccccc32)c2ccccc21.
What is the InChIKey of 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is HBCZVBSFAVWFTM-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21N3O/c24-14-6-15-25-17-19(20-9-2-4-11-22(20)25)12-13-23(27)26-16-5-8-18-7-1-3-10-21(18)26/h1-4,7,9-13,17H,5-6,8,15-16H2/b13-12+.
What are the key properties of 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 355.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55334909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).