[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate

C22H27FN2O3S — CID 163399467

IUPAC[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate
SMILESCCCN(CCC)CCc1c[nH]c2cccc(OS(=O)(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C22H27FN2O3S/c1-3-13-25(14-4-2)15-12-17-16-24-20-6-5-7-21(22(17)20)28-29(26,27)19-10-8-18(23)9-11-19/h5-11,16,24H,3-4,12-15H2,1-2H3
InChIKeyODGPIZCYPYZNNP-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.74
Rot. Bonds10

About [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate

[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate (PubChem CID 163399467) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate
PubChem CID163399467
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate
SMILESCCCN(CCC)CCc1c[nH]c2cccc(OS(=O)(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C22H27FN2O3S/c1-3-13-25(14-4-2)15-12-17-16-24-20-6-5-7-21(22(17)20)28-29(26,27)19-10-8-18(23)9-11-19/h5-11,16,24H,3-4,12-15H2,1-2H3
InChIKeyODGPIZCYPYZNNP-UHFFFAOYSA-N
XLogP4.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
ethane;N-ethyl-N-[2-(4-methyl-1H-indol-3-yl)ethyl]propan-1-amine
CID 156836181
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N-propylbutan-1-amine
CID 167205055
[3-[2-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] propylsulfanylformate
CID 170212216
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
CID 10691904

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate (CID 163399467) is [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate is CCCN(CCC)CCc1c[nH]c2cccc(OS(=O)(=O)c3ccc(F)cc3)c12.
What is the InChIKey of [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate?
The InChIKey is ODGPIZCYPYZNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-3-13-25(14-4-2)15-12-17-16-24-20-6-5-7-21(22(17)20)28-29(26,27)19-10-8-18(23)9-11-19/h5-11,16,24H,3-4,12-15H2,1-2H3.
What are the key properties of [3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate?
[3-[2-(dipropylamino)ethyl]-1H-indol-4-yl] 4-fluorobenzenesulfonate has a molecular weight of 418.53 g/mol, XLogP of 4.74, 10 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-4-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 163399467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).