1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H23N3O3 — CID 66470317

IUPAC1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1nc(CN2C(C(=O)O)CC3CCCCC32)no1
InChIInChI=1S/C15H23N3O3/c1-9(2)14-16-13(17-21-14)8-18-11-6-4-3-5-10(11)7-12(18)15(19)20/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyLMWQOAFPWKGUAC-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.41
Rot. Bonds4

About 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470317) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470317
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)c1nc(CN2C(C(=O)O)CC3CCCCC32)no1
InChIInChI=1S/C15H23N3O3/c1-9(2)14-16-13(17-21-14)8-18-11-6-4-3-5-10(11)7-12(18)15(19)20/h9-12H,3-8H2,1-2H3,(H,19,20)
InChIKeyLMWQOAFPWKGUAC-UHFFFAOYSA-N
XLogP2.41
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470317) is 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)c1nc(CN2C(C(=O)O)CC3CCCCC32)no1.
What is the InChIKey of 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is LMWQOAFPWKGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)14-16-13(17-21-14)8-18-11-6-4-3-5-10(11)7-12(18)15(19)20/h9-12H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).