3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one

C21H18N2O4 — CID 126474923

IUPAC3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one
SMILESCc1noc(C)c1CC1(c2ccc3c(c2)OCO3)C(=O)Nc2ccccc21
InChIInChI=1S/C21H18N2O4/c1-12-15(13(2)27-23-12)10-21(14-7-8-18-19(9-14)26-11-25-18)16-5-3-4-6-17(16)22-20(21)24/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyDBDKJCVWUUJYDF-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.50
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one

3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one (PubChem CID 126474923) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one
PubChem CID126474923
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one
SMILESCc1noc(C)c1CC1(c2ccc3c(c2)OCO3)C(=O)Nc2ccccc21
InChIInChI=1S/C21H18N2O4/c1-12-15(13(2)27-23-12)10-21(14-7-8-18-19(9-14)26-11-25-18)16-5-3-4-6-17(16)22-20(21)24/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyDBDKJCVWUUJYDF-UHFFFAOYSA-N
XLogP3.50
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one (CID 126474923) is 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one is Cc1noc(C)c1CC1(c2ccc3c(c2)OCO3)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one?
The InChIKey is DBDKJCVWUUJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-12-15(13(2)27-23-12)10-21(14-7-8-18-19(9-14)26-11-25-18)16-5-3-4-6-17(16)22-20(21)24/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one?
3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one has a molecular weight of 362.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-indol-2-one is sourced from PubChem (CID 126474923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).