1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid

C18H20N4O6 — CID 71783895

IUPAC1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
SMILESCc1noc(C2CN(CC(=O)N3CCc4ccccc43)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C16H18N4O2.C2H2O4/c1-11-17-16(22-18-11)13-8-19(9-13)10-15(21)20-7-6-12-4-2-3-5-14(12)20;3-1(4)2(5)6/h2-5,13H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyBNBNDVZZONHGJW-UHFFFAOYSA-N
MW388.38 g/mol
LogP0.52
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid

1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid (PubChem CID 71783895) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
PubChem CID71783895
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
SMILESCc1noc(C2CN(CC(=O)N3CCc4ccccc43)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C16H18N4O2.C2H2O4/c1-11-17-16(22-18-11)13-8-19(9-13)10-15(21)20-7-6-12-4-2-3-5-14(12)20;3-1(4)2(5)6/h2-5,13H,6-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyBNBNDVZZONHGJW-UHFFFAOYSA-N
XLogP0.52
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;oxalic acid
CID 71783664
1-(2,3-dihydroindol-1-yl)-2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 90509084
1-(2,3-dihydroindol-1-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 110677413
1-(2,3-dihydroindol-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78790849
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 71784273
1-(2,3-dihydroindol-1-yl)-2-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135113637
3-methyl-5-[1-(3-phenylpropyl)azetidin-3-yl]-1,2,4-oxadiazole;oxalic acid
CID 71783880
1-(2,3-dihydroindol-1-yl)-2-[3-(4-methylpyrazol-1-yl)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 167885048
2-[[(3S,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346397
2-[[(3R,4R)-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129346396
1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 129402938

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid (CID 71783895) is 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid is Cc1noc(C2CN(CC(=O)N3CCc4ccccc43)C2)n1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid?
The InChIKey is BNBNDVZZONHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.C2H2O4/c1-11-17-16(22-18-11)13-8-19(9-13)10-15(21)20-7-6-12-4-2-3-5-14(12)20;3-1(4)2(5)6/h2-5,13H,6-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid?
1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid has a molecular weight of 388.38 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 71783895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).