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

C24H25NO5S2 — CID 56643671

IUPAC2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2sccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H25NO5S2/c1-15-17(23-18(25(15)14-22(27)28)12-24(2,3)13-19(23)26)11-20-21(9-10-31-20)32(29,30)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3,(H,27,28)
InChIKeyCCETZKFHKUNFLT-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.52
Rot. Bonds6

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

2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 56643671) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID56643671
Molecular FormulaC24H25NO5S2
Molecular Weight471.60 g/mol
Exact Mass471.12
IUPAC Name2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Cc2sccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C24H25NO5S2/c1-15-17(23-18(25(15)14-22(27)28)12-24(2,3)13-19(23)26)11-20-21(9-10-31-20)32(29,30)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3,(H,27,28)
InChIKeyCCETZKFHKUNFLT-UHFFFAOYSA-N
XLogP4.52
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 56643671) is 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Cc2sccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is CCETZKFHKUNFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S2/c1-15-17(23-18(25(15)14-22(27)28)12-24(2,3)13-19(23)26)11-20-21(9-10-31-20)32(29,30)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 471.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]methyl]-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 56643671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).