1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one

C25H20N2O4 — CID 666836

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
SMILESCc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C25H20N2O4/c1-15-23(17-6-2-4-8-19(17)26-15)25(29)18-7-3-5-9-20(18)27(24(25)28)13-16-10-11-21-22(12-16)31-14-30-21/h2-12,26,29H,13-14H2,1H3
InChIKeyUQYJDANMNQCJSQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.99
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one (PubChem CID 666836) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
PubChem CID666836
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one
SMILESCc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C25H20N2O4/c1-15-23(17-6-2-4-8-19(17)26-15)25(29)18-7-3-5-9-20(18)27(24(25)28)13-16-10-11-21-22(12-16)31-14-30-21/h2-12,26,29H,13-14H2,1H3
InChIKeyUQYJDANMNQCJSQ-UHFFFAOYSA-N
XLogP3.99
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one (CID 666836) is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one is Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one?
The InChIKey is UQYJDANMNQCJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-15-23(17-6-2-4-8-19(17)26-15)25(29)18-7-3-5-9-20(18)27(24(25)28)13-16-10-11-21-22(12-16)31-14-30-21/h2-12,26,29H,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one has a molecular weight of 412.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(2-methyl-1H-indol-3-yl)indol-2-one is sourced from PubChem (CID 666836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).