1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone

C14H23NO — CID 116549195

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
SMILESO=C(CC1CCC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H23NO/c16-14(8-10-4-3-5-10)13-9-11-6-1-2-7-12(11)15-13/h10-13,15H,1-9H2
InChIKeyJKFYEDYSYFJLBQ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.67
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone (PubChem CID 116549195) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
PubChem CID116549195
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
SMILESO=C(CC1CCC1)C1CC2CCCCC2N1
InChIInChI=1S/C14H23NO/c16-14(8-10-4-3-5-10)13-9-11-6-1-2-7-12(11)15-13/h10-13,15H,1-9H2
InChIKeyJKFYEDYSYFJLBQ-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone (CID 116549195) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone is O=C(CC1CCC1)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone?
The InChIKey is JKFYEDYSYFJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c16-14(8-10-4-3-5-10)13-9-11-6-1-2-7-12(11)15-13/h10-13,15H,1-9H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone has a molecular weight of 221.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone is sourced from PubChem (CID 116549195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).