2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid

C20H18ClNO7S — CID 68677040

IUPAC2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H18ClNO7S/c1-20(2,19(23)24)29-10-14-8-12-7-13(21)3-5-16(12)22(14)30(25,26)15-4-6-17-18(9-15)28-11-27-17/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyGBEHNBHKVANLOC-UHFFFAOYSA-N
MW451.88 g/mol
LogP3.64
Rot. Bonds6

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

2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 68677040) has the molecular formula C20H18ClNO7S and a molecular weight of 451.88 g/mol. Its IUPAC name is 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID68677040
Molecular FormulaC20H18ClNO7S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C20H18ClNO7S/c1-20(2,19(23)24)29-10-14-8-12-7-13(21)3-5-16(12)22(14)30(25,26)15-4-6-17-18(9-15)28-11-27-17/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyGBEHNBHKVANLOC-UHFFFAOYSA-N
XLogP3.64
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid (CID 68677040) is 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is GBEHNBHKVANLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO7S/c1-20(2,19(23)24)29-10-14-8-12-7-13(21)3-5-16(12)22(14)30(25,26)15-4-6-17-18(9-15)28-11-27-17/h3-9H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 451.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzodioxol-5-ylsulfonyl)-5-chloroindol-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68677040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).