1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one

C16H23NO3S — CID 75387827

IUPAC1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one
SMILESCCC1(CC)CN(C(=O)CCS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2)12-17(14-9-7-6-8-13(14)16)15(18)10-11-21(3,19)20/h6-9H,4-5,10-12H2,1-3H3
InChIKeyIDSXNZFPSWWZTM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.53
Rot. Bonds5

About 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one

1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 75387827) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID75387827
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one
SMILESCCC1(CC)CN(C(=O)CCS(C)(=O)=O)c2ccccc21
InChIInChI=1S/C16H23NO3S/c1-4-16(5-2)12-17(14-9-7-6-8-13(14)16)15(18)10-11-21(3,19)20/h6-9H,4-5,10-12H2,1-3H3
InChIKeyIDSXNZFPSWWZTM-UHFFFAOYSA-N
XLogP2.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one (CID 75387827) is 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one is CCC1(CC)CN(C(=O)CCS(C)(=O)=O)c2ccccc21.
What is the InChIKey of 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is IDSXNZFPSWWZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-4-16(5-2)12-17(14-9-7-6-8-13(14)16)15(18)10-11-21(3,19)20/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one?
1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethyl-2H-indol-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 75387827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).