5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

C22H22N4O — CID 90355954

IUPAC5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1ccc2cc(-c3nc(-c4cccc5c4CCNC5)no3)ccc21
InChIInChI=1S/C22H22N4O/c1-14(2)26-11-9-15-12-16(6-7-20(15)26)22-24-21(25-27-22)19-5-3-4-17-13-23-10-8-18(17)19/h3-7,9,11-12,14,23H,8,10,13H2,1-2H3
InChIKeyBIWYVIYBHKPUCU-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.58
Rot. Bonds3

About 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole

5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (PubChem CID 90355954) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
PubChem CID90355954
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1ccc2cc(-c3nc(-c4cccc5c4CCNC5)no3)ccc21
InChIInChI=1S/C22H22N4O/c1-14(2)26-11-9-15-12-16(6-7-20(15)26)22-24-21(25-27-22)19-5-3-4-17-13-23-10-8-18(17)19/h3-7,9,11-12,14,23H,8,10,13H2,1-2H3
InChIKeyBIWYVIYBHKPUCU-UHFFFAOYSA-N
XLogP4.58
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole (CID 90355954) is 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is CC(C)n1ccc2cc(-c3nc(-c4cccc5c4CCNC5)no3)ccc21.
What is the InChIKey of 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
The InChIKey is BIWYVIYBHKPUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(2)26-11-9-15-12-16(6-7-20(15)26)22-24-21(25-27-22)19-5-3-4-17-13-23-10-8-18(17)19/h3-7,9,11-12,14,23H,8,10,13H2,1-2H3.
What are the key properties of 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole?
5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole has a molecular weight of 358.45 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 90355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).