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

C14H25NO3S — CID 106736119

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one
SMILESCC(C)S(=O)(=O)CCC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H25NO3S/c1-10(2)19(17,18)8-7-14(16)13-9-11-5-3-4-6-12(11)15-13/h10-13,15H,3-9H2,1-2H3
InChIKeyYFCYCPBMRRPQGI-UHFFFAOYSA-N
MW287.42 g/mol
LogP1.69
Rot. Bonds5

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

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one (PubChem CID 106736119) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one
PubChem CID106736119
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one
SMILESCC(C)S(=O)(=O)CCC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H25NO3S/c1-10(2)19(17,18)8-7-14(16)13-9-11-5-3-4-6-12(11)15-13/h10-13,15H,3-9H2,1-2H3
InChIKeyYFCYCPBMRRPQGI-UHFFFAOYSA-N
XLogP1.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-3-propan-2-ylsulfonylpropan-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one (CID 106736119) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one is CC(C)S(=O)(=O)CCC(=O)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one?
The InChIKey is YFCYCPBMRRPQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10(2)19(17,18)8-7-14(16)13-9-11-5-3-4-6-12(11)15-13/h10-13,15H,3-9H2,1-2H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-3-propan-2-ylsulfonylpropan-1-one has a molecular weight of 287.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-3-propan-2-ylsulfonylpropan-1-one is sourced from PubChem (CID 106736119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).