2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine

C13H16F2N2O2S — CID 178014897

IUPAC2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2cccc(S(=O)(=O)C(F)F)c12
InChIInChI=1S/C13H16F2N2O2S/c1-17(2)7-6-9-8-16-10-4-3-5-11(12(9)10)20(18,19)13(14)15/h3-5,8,13,16H,6-7H2,1-2H3
InChIKeySVSJTBXVJAFLBG-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine

2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 178014897) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID178014897
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1c[nH]c2cccc(S(=O)(=O)C(F)F)c12
InChIInChI=1S/C13H16F2N2O2S/c1-17(2)7-6-9-8-16-10-4-3-5-11(12(9)10)20(18,19)13(14)15/h3-5,8,13,16H,6-7H2,1-2H3
InChIKeySVSJTBXVJAFLBG-UHFFFAOYSA-N
XLogP2.27
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
3-[2-(dimethylamino)ethyl]-1H-indol-4-ol;2-hydroxypropanoic acid
CID 175999379
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]ethyl propan-2-yl carbonate
CID 176589120
2-[4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 178014867

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine (CID 178014897) is 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1c[nH]c2cccc(S(=O)(=O)C(F)F)c12.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is SVSJTBXVJAFLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-17(2)7-6-9-8-16-10-4-3-5-11(12(9)10)20(18,19)13(14)15/h3-5,8,13,16H,6-7H2,1-2H3.
What are the key properties of 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine?
2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 302.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)-1H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 178014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).