2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile

C17H12N2 — CID 66640851

IUPAC2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2/c18-11-14(10-13-6-2-1-3-7-13)16-12-19-17-9-5-4-8-15(16)17/h1-10,12,19H
InChIKeyNABLVJKVDBRRRX-UHFFFAOYSA-N
MW244.30 g/mol
LogP4.23
Rot. Bonds2

About 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile

2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile (PubChem CID 66640851) has the molecular formula C17H12N2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
PubChem CID66640851
Molecular FormulaC17H12N2
Molecular Weight244.30 g/mol
Exact Mass244.10
IUPAC Name2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
SMILESN#CC(=Cc1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2/c18-11-14(10-13-6-2-1-3-7-13)16-12-19-17-9-5-4-8-15(16)17/h1-10,12,19H
InChIKeyNABLVJKVDBRRRX-UHFFFAOYSA-N
XLogP4.23
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(dimethylamino)-2-(1H-indol-3-yl)prop-2-enenitrile
CID 53214353
2-(2-chlorophenyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 3893073
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
3-pyridin-3-yl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 75306329
(Z)-2-(5-hydroxy-1H-indol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
CID 130286793
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
1H-indole-3-carbaldehyde;1H-indole-3-carboxylic acid
CID 87759700
(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 35694398
(Z)-2-[dimethyl(oxo)-λ6-sulfanylidene]-3-(1H-indol-3-yl)-1,4-diphenylbut-3-en-1-one
CID 170854739
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
CID 154708723
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile (CID 66640851) is 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile?
The InChIKey is NABLVJKVDBRRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2/c18-11-14(10-13-6-2-1-3-7-13)16-12-19-17-9-5-4-8-15(16)17/h1-10,12,19H.
What are the key properties of 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile?
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile has a molecular weight of 244.30 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 66640851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).