[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate

C17H23F3N2O3S — CID 10691904

IUPAC[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C17H23F3N2O3S/c1-3-8-22(9-4-2)10-7-13-12-21-16-6-5-14(11-15(13)16)25-26(23,24)17(18,19)20/h5-6,11-12,21H,3-4,7-10H2,1-2H3
InChIKeyWWJQYDAINIQCOK-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.06
Rot. Bonds9

About [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate

[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate (PubChem CID 10691904) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
PubChem CID10691904
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C17H23F3N2O3S/c1-3-8-22(9-4-2)10-7-13-12-21-16-6-5-14(11-15(13)16)25-26(23,24)17(18,19)20/h5-6,11-12,21H,3-4,7-10H2,1-2H3
InChIKeyWWJQYDAINIQCOK-UHFFFAOYSA-N
XLogP4.06
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
N-ethyl-N-[2-[5-(trifluoromethyl)-1H-indol-3-yl]ethyl]propan-1-amine
CID 156836225
2,2,2-trifluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)ethanamine
CID 172624963
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-propylbutan-1-amine
CID 167205055
N-ethyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propan-1-amine
CID 156836218
[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
2-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169222544
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
N-methyl-N-[2-(5-propan-2-yloxy-1H-indol-3-yl)ethyl]propan-1-amine
CID 177026311
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 74405227

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate (CID 10691904) is [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate is CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
The InChIKey is WWJQYDAINIQCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-3-8-22(9-4-2)10-7-13-12-21-16-6-5-14(11-15(13)16)25-26(23,24)17(18,19)20/h5-6,11-12,21H,3-4,7-10H2,1-2H3.
What are the key properties of [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate?
[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate has a molecular weight of 392.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10691904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).