4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C18H16N2O2 — CID 16540669

IUPAC4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16N2O2/c1-13(22-16-8-6-14(12-19)7-9-16)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-11H2,1H3
InChIKeyVEBROTWJMUOTOP-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.91
Rot. Bonds3

About 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 16540669) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID16540669
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H16N2O2/c1-13(22-16-8-6-14(12-19)7-9-16)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-11H2,1H3
InChIKeyVEBROTWJMUOTOP-UHFFFAOYSA-N
XLogP2.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-tert-butylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 26075972
(2R)-2-(4-acetylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7763850
2-(4-benzoylphenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4878962
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-propanoylphenoxy)propan-1-one
CID 8604781
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 132650039
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
(2R)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376112
(2S)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376111
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943179
(2R)-2-(2-chlorophenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7425461
(2R)-2-(2,3-dichlorophenoxy)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 2708811
N,N-dimethyl-1-(2-phenoxypropanoyl)-2,3-dihydroindole-5-sulfonamide
CID 18097880

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 16540669) is 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is VEBROTWJMUOTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-13(22-16-8-6-14(12-19)7-9-16)18(21)20-11-10-15-4-2-3-5-17(15)20/h2-9,13H,10-11H2,1H3.
What are the key properties of 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 16540669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).