5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one

C12H12N4O2 — CID 82385854

IUPAC5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)c1nc(=O)[nH]o1
InChIInChI=1S/C12H12N4O2/c13-9(11-15-12(17)16-18-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,13H2,(H,16,17)/t9-/m0/s1
InChIKeyUXOKAVIVHZWUFR-VIFPVBQESA-N
MW244.25 g/mol
LogP1.09
Rot. Bonds3

About 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one

5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one (PubChem CID 82385854) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one
PubChem CID82385854
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one
SMILESN[C@@H](Cc1c[nH]c2ccccc12)c1nc(=O)[nH]o1
InChIInChI=1S/C12H12N4O2/c13-9(11-15-12(17)16-18-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,13H2,(H,16,17)/t9-/m0/s1
InChIKeyUXOKAVIVHZWUFR-VIFPVBQESA-N
XLogP1.09
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(1H-indol-3-yl)-1-(4-methyl-1,3-oxazol-2-yl)ethanamine
CID 82387349
4-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-1,3-dihydroimidazol-2-one
CID 141250301
5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 102790745
ethyl 2-[(1R)-1-amino-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-oxazole-4-carboxylate
CID 10544189
CID 70188356
CID 70188356
(1S)-2-(1H-indol-3-yl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 104911666
2-[[5-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide;hydrochloride
CID 73153134
(1S)-2-(1H-indol-3-yl)-1-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)ethanamine;hydrochloride
CID 6602709
CID 90360713
CID 90360713
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one (CID 82385854) is 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one is N[C@@H](Cc1c[nH]c2ccccc12)c1nc(=O)[nH]o1.
What is the InChIKey of 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one?
The InChIKey is UXOKAVIVHZWUFR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12N4O2/c13-9(11-15-12(17)16-18-11)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,13H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one?
5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one has a molecular weight of 244.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-(1H-indol-3-yl)ethyl]-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 82385854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).