methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate

C21H20ClNO7S — CID 68675859

IUPACmethyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClNO7S/c1-21(2,20(24)27-3)30-11-15-9-13-8-14(22)4-6-17(13)23(15)31(25,26)16-5-7-18-19(10-16)29-12-28-18/h4-10H,11-12H2,1-3H3
InChIKeyFGHBQQBFAHZMDR-UHFFFAOYSA-N
MW465.91 g/mol
LogP3.73
Rot. Bonds6

About methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate

methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate (PubChem CID 68675859) has the molecular formula C21H20ClNO7S and a molecular weight of 465.91 g/mol. Its IUPAC name is methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate
PubChem CID68675859
Molecular FormulaC21H20ClNO7S
Molecular Weight465.91 g/mol
Exact Mass465.06
IUPAC Namemethyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20ClNO7S/c1-21(2,20(24)27-3)30-11-15-9-13-8-14(22)4-6-17(13)23(15)31(25,26)16-5-7-18-19(10-16)29-12-28-18/h4-10H,11-12H2,1-3H3
InChIKeyFGHBQQBFAHZMDR-UHFFFAOYSA-N
XLogP3.73
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate (CID 68675859) is methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate is COC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate?
The InChIKey is FGHBQQBFAHZMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO7S/c1-21(2,20(24)27-3)30-11-15-9-13-8-14(22)4-6-17(13)23(15)31(25,26)16-5-7-18-19(10-16)29-12-28-18/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate?
methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate has a molecular weight of 465.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoate is sourced from PubChem (CID 68675859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).