benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate

C17H21NO3 — CID 70455479

IUPACbenzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
SMILESO=C(CC1C(=O)NC2CCCCC21)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16(21-11-12-6-2-1-3-7-12)10-14-13-8-4-5-9-15(13)18-17(14)20/h1-3,6-7,13-15H,4-5,8-11H2,(H,18,20)
InChIKeyARFHZBQECOOCGK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.42
Rot. Bonds4

About benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate

benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate (PubChem CID 70455479) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
PubChem CID70455479
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebenzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
SMILESO=C(CC1C(=O)NC2CCCCC21)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c19-16(21-11-12-6-2-1-3-7-12)10-14-13-8-4-5-9-15(13)18-17(14)20/h1-3,6-7,13-15H,4-5,8-11H2,(H,18,20)
InChIKeyARFHZBQECOOCGK-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate?
The IUPAC name of benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate (CID 70455479) is benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate.
What is the SMILES notation for benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate?
The canonical SMILES for benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate is O=C(CC1C(=O)NC2CCCCC21)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate?
The InChIKey is ARFHZBQECOOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-16(21-11-12-6-2-1-3-7-12)10-14-13-8-4-5-9-15(13)18-17(14)20/h1-3,6-7,13-15H,4-5,8-11H2,(H,18,20).
What are the key properties of benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate?
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate has a molecular weight of 287.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate is sourced from PubChem (CID 70455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).