2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

C25H26N2O5S — CID 56645518

IUPAC2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C25H26N2O5S/c1-16-19(23-20(27(16)15-22(29)30)13-25(2,3)14-21(23)28)12-17-8-7-11-26-24(17)33(31,32)18-9-5-4-6-10-18/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyLZWMHXYFDOPTDC-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.85
Rot. Bonds6

About 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56645518) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56645518
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C25H26N2O5S/c1-16-19(23-20(27(16)15-22(29)30)13-25(2,3)14-21(23)28)12-17-8-7-11-26-24(17)33(31,32)18-9-5-4-6-10-18/h4-11H,12-15H2,1-3H3,(H,29,30)
InChIKeyLZWMHXYFDOPTDC-UHFFFAOYSA-N
XLogP3.85
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
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-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 56645518) is 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is LZWMHXYFDOPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-19(23-20(27(16)15-22(29)30)13-25(2,3)14-21(23)28)12-17-8-7-11-26-24(17)33(31,32)18-9-5-4-6-10-18/h4-11H,12-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 466.56 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-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56645518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).