(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C23H21N3O — CID 54613204

IUPAC(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N1CCCCC1
InChIInChI=1S/C23H21N3O/c24-16-18(23(27)26-13-7-2-8-14-26)15-20-19-11-5-6-12-21(19)25-22(20)17-9-3-1-4-10-17/h1,3-6,9-12,15,25H,2,7-8,13-14H2/b18-15+
InChIKeyBOHOYYSEEQLNNR-OBGWFSINSA-N
MW355.44 g/mol
LogP4.75
Rot. Bonds3

About (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 54613204) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID54613204
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N1CCCCC1
InChIInChI=1S/C23H21N3O/c24-16-18(23(27)26-13-7-2-8-14-26)15-20-19-11-5-6-12-21(19)25-22(20)17-9-3-1-4-10-17/h1,3-6,9-12,15,25H,2,7-8,13-14H2/b18-15+
InChIKeyBOHOYYSEEQLNNR-OBGWFSINSA-N
XLogP4.75
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
(2E)-4,4-dimethyl-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]pentanenitrile
CID 102225965
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
2-(piperidine-1-carbonyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 2803264
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
2-[[2-(4-hydroxyphenyl)-1H-indol-3-yl]methylidene]propanedinitrile
CID 56970145
3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 54613204) is (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is BOHOYYSEEQLNNR-OBGWFSINSA-N. The full InChI is InChI=1S/C23H21N3O/c24-16-18(23(27)26-13-7-2-8-14-26)15-20-19-11-5-6-12-21(19)25-22(20)17-9-3-1-4-10-17/h1,3-6,9-12,15,25H,2,7-8,13-14H2/b18-15+.
What are the key properties of (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 355.44 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-phenyl-1H-indol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 54613204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).