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

C22H17NO5 — CID 102234505

IUPAC(3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H17NO5/c24-18-11-20-19(27-13-28-20)10-16(18)22(26)15-8-4-5-9-17(15)23(21(22)25)12-14-6-2-1-3-7-14/h1-11,24,26H,12-13H2/t22-/m1/s1
InChIKeyMDFMGGYSJDBAII-JOCHJYFZSA-N
MW375.38 g/mol
LogP2.90
Rot. Bonds3

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

(3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one (PubChem CID 102234505) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
PubChem CID102234505
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(O)c1cc2c(cc1O)OCO2
InChIInChI=1S/C22H17NO5/c24-18-11-20-19(27-13-28-20)10-16(18)22(26)15-8-4-5-9-17(15)23(21(22)25)12-14-6-2-1-3-7-14/h1-11,24,26H,12-13H2/t22-/m1/s1
InChIKeyMDFMGGYSJDBAII-JOCHJYFZSA-N
XLogP2.90
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one (CID 102234505) is (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one is O=C1N(Cc2ccccc2)c2ccccc2[C@@]1(O)c1cc2c(cc1O)OCO2.
What is the InChIKey of (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
The InChIKey is MDFMGGYSJDBAII-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17NO5/c24-18-11-20-19(27-13-28-20)10-16(18)22(26)15-8-4-5-9-17(15)23(21(22)25)12-14-6-2-1-3-7-14/h1-11,24,26H,12-13H2/t22-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one?
(3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one has a molecular weight of 375.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)indol-2-one is sourced from PubChem (CID 102234505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).