5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole

C13H18FNO2S — CID 90231911

IUPAC5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole
SMILESCCCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2
InChIInChI=1S/C13H18FNO2S/c1-4-5-18(16,17)12-7-11-9(6-10(12)14)13(2,3)8-15-11/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMKJOJGQZNPGDHH-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.71
Rot. Bonds3

About 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole

5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole (PubChem CID 90231911) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole.

Molecular Properties

Compound Name5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole
PubChem CID90231911
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole
SMILESCCCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2
InChIInChI=1S/C13H18FNO2S/c1-4-5-18(16,17)12-7-11-9(6-10(12)14)13(2,3)8-15-11/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMKJOJGQZNPGDHH-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole?
The IUPAC name of 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole (CID 90231911) is 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole.
What is the SMILES notation for 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole?
The canonical SMILES for 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole is CCCS(=O)(=O)c1cc2c(cc1F)C(C)(C)CN2.
What is the InChIKey of 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole?
The InChIKey is MKJOJGQZNPGDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-4-5-18(16,17)12-7-11-9(6-10(12)14)13(2,3)8-15-11/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole?
5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole has a molecular weight of 271.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3-dimethyl-6-propylsulfonyl-1,2-dihydroindole is sourced from PubChem (CID 90231911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).