5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile

C20H18N4O2 — CID 66726564

IUPAC5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4)no2)cc1C#N
InChIInChI=1S/C20H18N4O2/c1-2-10-25-18-7-6-13(11-14(18)12-21)20-23-19(24-26-20)16-4-3-5-17-15(16)8-9-22-17/h3-7,11,22H,2,8-10H2,1H3
InChIKeyTXGOCJABMDCYJZ-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.03
Rot. Bonds5

About 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile

5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile (PubChem CID 66726564) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile.

Molecular Properties

Compound Name5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
PubChem CID66726564
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
SMILESCCCOc1ccc(-c2nc(-c3cccc4c3CCN4)no2)cc1C#N
InChIInChI=1S/C20H18N4O2/c1-2-10-25-18-7-6-13(11-14(18)12-21)20-23-19(24-26-20)16-4-3-5-17-15(16)8-9-22-17/h3-7,11,22H,2,8-10H2,1H3
InChIKeyTXGOCJABMDCYJZ-UHFFFAOYSA-N
XLogP4.03
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The IUPAC name of 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile (CID 66726564) is 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile.
What is the SMILES notation for 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The canonical SMILES for 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile is CCCOc1ccc(-c2nc(-c3cccc4c3CCN4)no2)cc1C#N.
What is the InChIKey of 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The InChIKey is TXGOCJABMDCYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-10-25-18-7-6-13(11-14(18)12-21)20-23-19(24-26-20)16-4-3-5-17-15(16)8-9-22-17/h3-7,11,22H,2,8-10H2,1H3.
What are the key properties of 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile has a molecular weight of 346.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,3-dihydro-1H-indol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 66726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).