oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate

C21H30N2O6S — CID 166467561

IUPACoxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
SMILESCN(C)CCc1cn(S(=O)(=O)OCC(C)(C)C(=O)OC2CCOC2)c2ccccc12
InChIInChI=1S/C21H30N2O6S/c1-21(2,20(24)29-17-10-12-27-14-17)15-28-30(25,26)23-13-16(9-11-22(3)4)18-7-5-6-8-19(18)23/h5-8,13,17H,9-12,14-15H2,1-4H3
InChIKeyDWRKHRHXFUGUFI-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.21
Rot. Bonds9

About oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate

oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate (PubChem CID 166467561) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameoxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
PubChem CID166467561
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Nameoxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate
SMILESCN(C)CCc1cn(S(=O)(=O)OCC(C)(C)C(=O)OC2CCOC2)c2ccccc12
InChIInChI=1S/C21H30N2O6S/c1-21(2,20(24)29-17-10-12-27-14-17)15-28-30(25,26)23-13-16(9-11-22(3)4)18-7-5-6-8-19(18)23/h5-8,13,17H,9-12,14-15H2,1-4H3
InChIKeyDWRKHRHXFUGUFI-UHFFFAOYSA-N
XLogP2.21
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The IUPAC name of oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate (CID 166467561) is oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The canonical SMILES for oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate is CN(C)CCc1cn(S(=O)(=O)OCC(C)(C)C(=O)OC2CCOC2)c2ccccc12.
What is the InChIKey of oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
The InChIKey is DWRKHRHXFUGUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-21(2,20(24)29-17-10-12-27-14-17)15-28-30(25,26)23-13-16(9-11-22(3)4)18-7-5-6-8-19(18)23/h5-8,13,17H,9-12,14-15H2,1-4H3.
What are the key properties of oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate?
oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate has a molecular weight of 438.55 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 3-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 166467561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).