(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one

C22H16FNO5 — CID 102234506

IUPAC(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(F)cc2[C@@]1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16FNO5/c23-14-6-7-17-15(8-14)22(27,16-9-19-20(10-18(16)25)29-12-28-19)21(26)24(17)11-13-4-2-1-3-5-13/h1-10,25,27H,11-12H2/t22-/m1/s1
InChIKeyBGFUMAIGMGRSMF-JOCHJYFZSA-N
MW393.37 g/mol
LogP3.04
Rot. Bonds3

About (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one

(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one (PubChem CID 102234506) has the molecular formula C22H16FNO5 and a molecular weight of 393.37 g/mol. Its IUPAC name is (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
PubChem CID102234506
Molecular FormulaC22H16FNO5
Molecular Weight393.37 g/mol
Exact Mass393.10
IUPAC Name(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccc(F)cc2[C@@]1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H16FNO5/c23-14-6-7-17-15(8-14)22(27,16-9-19-20(10-18(16)25)29-12-28-19)21(26)24(17)11-13-4-2-1-3-5-13/h1-10,25,27H,11-12H2/t22-/m1/s1
InChIKeyBGFUMAIGMGRSMF-JOCHJYFZSA-N
XLogP3.04
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one (CID 102234506) is (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one is O=C1N(Cc2ccccc2)c2ccc(F)cc2[C@@]1(O)c1cc2c(cc1O)OCO2.
What is the InChIKey of (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The InChIKey is BGFUMAIGMGRSMF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16FNO5/c23-14-6-7-17-15(8-14)22(27,16-9-19-20(10-18(16)25)29-12-28-19)21(26)24(17)11-13-4-2-1-3-5-13/h1-10,25,27H,11-12H2/t22-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
(3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one has a molecular weight of 393.37 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one is sourced from PubChem (CID 102234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).