2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone

C15H21NOS — CID 82750333

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCC3CCCCC32)s1
InChIInChI=1S/C15H21NOS/c1-11-6-7-15(18-11)14(17)10-16-9-8-12-4-2-3-5-13(12)16/h6-7,12-13H,2-5,8-10H2,1H3
InChIKeyDRJKDEKMVSHVKZ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.50
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 82750333) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID82750333
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCC3CCCCC32)s1
InChIInChI=1S/C15H21NOS/c1-11-6-7-15(18-11)14(17)10-16-9-8-12-4-2-3-5-13(12)16/h6-7,12-13H,2-5,8-10H2,1H3
InChIKeyDRJKDEKMVSHVKZ-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone (CID 82750333) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CN2CCC3CCCCC32)s1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is DRJKDEKMVSHVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-6-7-15(18-11)14(17)10-16-9-8-12-4-2-3-5-13(12)16/h6-7,12-13H,2-5,8-10H2,1H3.
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 263.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 82750333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).