7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole

C14H21NO2S — CID 170383078

IUPAC7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
SMILESCC1Cc2cccc(C(C)(C)C)c2N1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-10-9-11-7-6-8-12(14(2,3)4)13(11)15(10)18(5,16)17/h6-8,10H,9H2,1-5H3
InChIKeyLFLQRTOZAVTYSG-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds1

About 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole

7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole (PubChem CID 170383078) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
PubChem CID170383078
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
SMILESCC1Cc2cccc(C(C)(C)C)c2N1S(C)(=O)=O
InChIInChI=1S/C14H21NO2S/c1-10-9-11-7-6-8-12(14(2,3)4)13(11)15(10)18(5,16)17/h6-8,10H,9H2,1-5H3
InChIKeyLFLQRTOZAVTYSG-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole?
The IUPAC name of 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole (CID 170383078) is 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole.
What is the SMILES notation for 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole?
The canonical SMILES for 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole is CC1Cc2cccc(C(C)(C)C)c2N1S(C)(=O)=O.
What is the InChIKey of 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole?
The InChIKey is LFLQRTOZAVTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-9-11-7-6-8-12(14(2,3)4)13(11)15(10)18(5,16)17/h6-8,10H,9H2,1-5H3.
What are the key properties of 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole?
7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole has a molecular weight of 267.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole is sourced from PubChem (CID 170383078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).