1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H24N2O4 — CID 75469070

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(C)c1C(C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H24N2O4/c1-9(15-10(2)18-23-11(15)3)16(20)19-13-7-5-4-6-12(13)8-14(19)17(21)22/h9,12-14H,4-8H2,1-3H3,(H,21,22)
InChIKeyPMQLLQQBMYVVHR-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.64
Rot. Bonds3

About 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 75469070) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID75469070
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1noc(C)c1C(C)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H24N2O4/c1-9(15-10(2)18-23-11(15)3)16(20)19-13-7-5-4-6-12(13)8-14(19)17(21)22/h9,12-14H,4-8H2,1-3H3,(H,21,22)
InChIKeyPMQLLQQBMYVVHR-UHFFFAOYSA-N
XLogP2.64
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 75469070) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1noc(C)c1C(C)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PMQLLQQBMYVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-9(15-10(2)18-23-11(15)3)16(20)19-13-7-5-4-6-12(13)8-14(19)17(21)22/h9,12-14H,4-8H2,1-3H3,(H,21,22).
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 75469070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).