2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

C18H19NO4 — CID 5311530

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccc4c(c3)OCCO4)c2O)C1
InChIInChI=1S/C18H19NO4/c1-18(2)8-11-15(12(20)9-18)17(21)16(19-11)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7,19,21H,5-6,8-9H2,1-2H3
InChIKeyIMAIOHGSTHZHIX-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.31
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (PubChem CID 5311530) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
PubChem CID5311530
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccc4c(c3)OCCO4)c2O)C1
InChIInChI=1S/C18H19NO4/c1-18(2)8-11-15(12(20)9-18)17(21)16(19-11)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7,19,21H,5-6,8-9H2,1-2H3
InChIKeyIMAIOHGSTHZHIX-UHFFFAOYSA-N
XLogP3.31
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one (CID 5311530) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccc4c(c3)OCCO4)c2O)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
The InChIKey is IMAIOHGSTHZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-18(2)8-11-15(12(20)9-18)17(21)16(19-11)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7,19,21H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one has a molecular weight of 313.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-6,6-dimethyl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 5311530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).