methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate

C22H22ClNO7S — CID 68675013

IUPACmethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22ClNO7S/c1-22(2,21(25)28-3)31-13-16-11-14-10-15(23)4-6-18(14)24(16)32(26,27)17-5-7-19-20(12-17)30-9-8-29-19/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyIZDVZUQZYFPHQI-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate

methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate (PubChem CID 68675013) has the molecular formula C22H22ClNO7S and a molecular weight of 479.94 g/mol. Its IUPAC name is methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate
PubChem CID68675013
Molecular FormulaC22H22ClNO7S
Molecular Weight479.94 g/mol
Exact Mass479.08
IUPAC Namemethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22ClNO7S/c1-22(2,21(25)28-3)31-13-16-11-14-10-15(23)4-6-18(14)24(16)32(26,27)17-5-7-19-20(12-17)30-9-8-29-19/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyIZDVZUQZYFPHQI-UHFFFAOYSA-N
XLogP3.77
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate (CID 68675013) is methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate is COC(=O)C(C)(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate?
The InChIKey is IZDVZUQZYFPHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO7S/c1-22(2,21(25)28-3)31-13-16-11-14-10-15(23)4-6-18(14)24(16)32(26,27)17-5-7-19-20(12-17)30-9-8-29-19/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate?
methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate has a molecular weight of 479.94 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoate is sourced from PubChem (CID 68675013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).