3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride

C23H25ClN4O — CID 131744990

IUPAC3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1c(-c2noc(-c3ccc4c(ccn4C(C)C)c3)n2)ccc2c1CCNC2.Cl
InChIInChI=1S/C23H24N4O.ClH/c1-14(2)27-11-9-16-12-17(5-7-21(16)27)23-25-22(26-28-23)20-6-4-18-13-24-10-8-19(18)15(20)3;/h4-7,9,11-12,14,24H,8,10,13H2,1-3H3;1H
InChIKeyWGGBVYAOUBAIPP-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.32
Rot. Bonds3

About 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride

3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 131744990) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID131744990
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1c(-c2noc(-c3ccc4c(ccn4C(C)C)c3)n2)ccc2c1CCNC2.Cl
InChIInChI=1S/C23H24N4O.ClH/c1-14(2)27-11-9-16-12-17(5-7-21(16)27)23-25-22(26-28-23)20-6-4-18-13-24-10-8-19(18)15(20)3;/h4-7,9,11-12,14,24H,8,10,13H2,1-3H3;1H
InChIKeyWGGBVYAOUBAIPP-UHFFFAOYSA-N
XLogP5.32
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride (CID 131744990) is 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride is Cc1c(-c2noc(-c3ccc4c(ccn4C(C)C)c3)n2)ccc2c1CCNC2.Cl.
What is the InChIKey of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is WGGBVYAOUBAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.ClH/c1-14(2)27-11-9-16-12-17(5-7-21(16)27)23-25-22(26-28-23)20-6-4-18-13-24-10-8-19(18)15(20)3;/h4-7,9,11-12,14,24H,8,10,13H2,1-3H3;1H.
What are the key properties of 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride?
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 131744990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).