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

C23H27FN2O5S2 — CID 70899987

IUPAC2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C23H27FN2O5S2/c1-14-22(21-16(26(14)13-20(28)29)11-23(2,3)12-17(21)27)32-18-7-6-15(24)10-19(18)33(30,31)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,28,29)
InChIKeyPYECVXABVVDUKK-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.11
Rot. Bonds6

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

2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (PubChem CID 70899987) has the molecular formula C23H27FN2O5S2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
PubChem CID70899987
Molecular FormulaC23H27FN2O5S2
Molecular Weight494.61 g/mol
Exact Mass494.13
IUPAC Name2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O
InChIInChI=1S/C23H27FN2O5S2/c1-14-22(21-16(26(14)13-20(28)29)11-23(2,3)12-17(21)27)32-18-7-6-15(24)10-19(18)33(30,31)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,28,29)
InChIKeyPYECVXABVVDUKK-UHFFFAOYSA-N
XLogP4.11
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid (CID 70899987) is 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is Cc1c(Sc2ccc(F)cc2S(=O)(=O)N2CCCC2)c2c(n1CC(=O)O)CC(C)(C)CC2=O.
What is the InChIKey of 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
The InChIKey is PYECVXABVVDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S2/c1-14-22(21-16(26(14)13-20(28)29)11-23(2,3)12-17(21)27)32-18-7-6-15(24)10-19(18)33(30,31)25-8-4-5-9-25/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid?
2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid has a molecular weight of 494.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl]acetic acid is sourced from PubChem (CID 70899987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).