3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one

C22H15NO6 — CID 12004355

IUPAC3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one
SMILESO=C1Nc2c(-c3ccc4c(c3)OCO4)cccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15NO6/c24-21-22(25,13-5-7-17-19(9-13)29-11-27-17)15-3-1-2-14(20(15)23-21)12-4-6-16-18(8-12)28-10-26-16/h1-9,25H,10-11H2,(H,23,24)
InChIKeyCYWRVHXOPVXYAQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.00
Rot. Bonds2

About 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one

3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one (PubChem CID 12004355) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one
PubChem CID12004355
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one
SMILESO=C1Nc2c(-c3ccc4c(c3)OCO4)cccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15NO6/c24-21-22(25,13-5-7-17-19(9-13)29-11-27-17)15-3-1-2-14(20(15)23-21)12-4-6-16-18(8-12)28-10-26-16/h1-9,25H,10-11H2,(H,23,24)
InChIKeyCYWRVHXOPVXYAQ-UHFFFAOYSA-N
XLogP3.00
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one (CID 12004355) is 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one is O=C1Nc2c(-c3ccc4c(c3)OCO4)cccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one?
The InChIKey is CYWRVHXOPVXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c24-21-22(25,13-5-7-17-19(9-13)29-11-27-17)15-3-1-2-14(20(15)23-21)12-4-6-16-18(8-12)28-10-26-16/h1-9,25H,10-11H2,(H,23,24).
What are the key properties of 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one?
3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one has a molecular weight of 389.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(1,3-benzodioxol-5-yl)-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 12004355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).