2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

C23H28N2O6S2 — CID 45255832

IUPAC2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C23H28N2O6S2/c1-15-22(21-18(25(15)14-20(27)28)12-23(2,3)13-19(21)26)32-16-4-6-17(7-5-16)33(29,30)24-8-10-31-11-9-24/h4-7H,8-14H2,1-3H3,(H,27,28)
InChIKeyUTAPGQVHFRSLGX-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.21
Rot. Bonds6

About 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid

2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 45255832) has the molecular formula C23H28N2O6S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID45255832
Molecular FormulaC23H28N2O6S2
Molecular Weight492.62 g/mol
Exact Mass492.14
IUPAC Name2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C23H28N2O6S2/c1-15-22(21-18(25(15)14-20(27)28)12-23(2,3)13-19(21)26)32-16-4-6-17(7-5-16)33(29,30)24-8-10-31-11-9-24/h4-7H,8-14H2,1-3H3,(H,27,28)
InChIKeyUTAPGQVHFRSLGX-UHFFFAOYSA-N
XLogP3.21
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 45255832) is 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is UTAPGQVHFRSLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S2/c1-15-22(21-18(25(15)14-20(27)28)12-23(2,3)13-19(21)26)32-16-4-6-17(7-5-16)33(29,30)24-8-10-31-11-9-24/h4-7H,8-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 492.62 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6,6-trimethyl-3-(4-morpholin-4-ylsulfonylphenyl)sulfanyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 45255832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).