2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid

C21H20ClNO6S — CID 68676202

IUPAC2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C21H20ClNO6S/c1-21(2,20(24)25)29-12-16-10-14-9-15(22)3-5-18(14)23(16)30(26,27)17-4-6-19-13(11-17)7-8-28-19/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyURJBWXBPKUNLSW-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.85
Rot. Bonds6

About 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid

2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 68676202) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID68676202
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Name2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C21H20ClNO6S/c1-21(2,20(24)25)29-12-16-10-14-9-15(22)3-5-18(14)23(16)30(26,27)17-4-6-19-13(11-17)7-8-28-19/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25)
InChIKeyURJBWXBPKUNLSW-UHFFFAOYSA-N
XLogP3.85
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid (CID 68676202) is 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is URJBWXBPKUNLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-21(2,20(24)25)29-12-16-10-14-9-15(22)3-5-18(14)23(16)30(26,27)17-4-6-19-13(11-17)7-8-28-19/h3-6,9-11H,7-8,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid?
2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 449.91 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)indol-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68676202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).