3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole

C18H22N4O — CID 95325739

IUPAC3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc([C@H](C)N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C18H22N4O/c1-11(2)17-20-18(23-21-17)12(3)22-9-8-16-14(10-22)13-6-4-5-7-15(13)19-16/h4-7,11-12,19H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyUYRYIPGTKLVGAF-LBPRGKRZSA-N
MW310.40 g/mol
LogP3.79
Rot. Bonds3

About 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole

3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 95325739) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole
PubChem CID95325739
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole
SMILESCC(C)c1noc([C@H](C)N2CCc3[nH]c4ccccc4c3C2)n1
InChIInChI=1S/C18H22N4O/c1-11(2)17-20-18(23-21-17)12(3)22-9-8-16-14(10-22)13-6-4-5-7-15(13)19-16/h4-7,11-12,19H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyUYRYIPGTKLVGAF-LBPRGKRZSA-N
XLogP3.79
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[(1R)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3,4-oxadiazole
CID 95313365
5-[(1R)-1-(4-benzhydrylpiperazin-1-yl)ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 30741315
2-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54587721
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole
CID 42943609
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 135110530
12-propan-2-yl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 23008413
(3S,4R)-4-phenyl-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidin-3-amine;hydrochloride
CID 120761578
1-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-ol
CID 94000707
2-[1-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-1,3-benzoxazole
CID 97019007
5-[(1S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94797739
(4R)-5,8-dimethoxy-2-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 98718134

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole (CID 95325739) is 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole is CC(C)c1noc([C@H](C)N2CCc3[nH]c4ccccc4c3C2)n1.
What is the InChIKey of 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is UYRYIPGTKLVGAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O/c1-11(2)17-20-18(23-21-17)12(3)22-9-8-16-14(10-22)13-6-4-5-7-15(13)19-16/h4-7,11-12,19H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 310.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95325739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).