5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

C17H13NO5 — CID 51049645

IUPAC5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2
InChIInChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)
InChIKeyWSADZPAZSYSTNO-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.20
Rot. Bonds3

About 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid

5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid (PubChem CID 51049645) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
PubChem CID51049645
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
SMILESO=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2
InChIInChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)
InChIKeyWSADZPAZSYSTNO-UHFFFAOYSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid (CID 51049645) is 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid is O=C(O)c1c(CN2C(=O)Cc3ccccc32)ccc2c1OCO2.
What is the InChIKey of 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is WSADZPAZSYSTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21).
What are the key properties of 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid?
5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-3H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 51049645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).