2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid

C22H28F2N2O5S — CID 70900050

IUPAC2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)NCCO)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C22H28F2N2O5S/c1-14-16(10-15-6-4-5-7-19(15)32(30,31)25-8-9-27)17-11-22(23,24)21(2,3)12-18(17)26(14)13-20(28)29/h4-7,25,27H,8-13H2,1-3H3,(H,28,29)
InChIKeyRFZCUMMFZQASJQ-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.50
Rot. Bonds8

About 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid

2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid (PubChem CID 70900050) has the molecular formula C22H28F2N2O5S and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid
PubChem CID70900050
Molecular FormulaC22H28F2N2O5S
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC Name2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2ccccc2S(=O)(=O)NCCO)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2
InChIInChI=1S/C22H28F2N2O5S/c1-14-16(10-15-6-4-5-7-19(15)32(30,31)25-8-9-27)17-11-22(23,24)21(2,3)12-18(17)26(14)13-20(28)29/h4-7,25,27H,8-13H2,1-3H3,(H,28,29)
InChIKeyRFZCUMMFZQASJQ-UHFFFAOYSA-N
XLogP2.50
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid (CID 70900050) is 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2ccccc2S(=O)(=O)NCCO)c2c(n1CC(=O)O)CC(C)(C)C(F)(F)C2.
What is the InChIKey of 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid?
The InChIKey is RFZCUMMFZQASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N2O5S/c1-14-16(10-15-6-4-5-7-19(15)32(30,31)25-8-9-27)17-11-22(23,24)21(2,3)12-18(17)26(14)13-20(28)29/h4-7,25,27H,8-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid?
2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid has a molecular weight of 470.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 70900050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).