Basic information
- CAS
21722-66-7- Standard SMILES
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc2c(c1)OCO2- InChIKey
SRAJRUYJYFSKSZ-UHFFFAOYSA-N- Molecular formula
- C20H17NO6
- Average molar mass
- 367.4 g/mol
- Monoisotopic mass
- 367.10558726
Names & identifiers
- Preferred name
- ID 955
- IUPAC
- 2-[1-(1,3-benzodioxole-5-carbonyl)-5-methoxy-2-methylindol-3-yl]acetic acid
- English name
- 1-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid
- Molecular formula
- C20H17NO6
- Molecular weight
- 367.35
Names & synonyms
21722-66-7ID 955ID-9551-(1,3-Benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-1H-indole-3-acetic acidDTXSID60176114RefChem:147687DTXCID8098605Compound ID-955BRN 0500638SCHEMBL11061435Indole-3-acetic acid, 5-methoxy-2-methyl-1-piperonyloyl-1-(3',4'-Methylenedioxybenzoyl)-2-methyl-5-methoxy-3-indolylacetic acid
Show more names
1H-Indole-3-acetic acid, 1-(1,3-benzodioxol-5-ylcarbonyl)-5-methoxy-2-methyl-
2-Methyl-1-(3,4-methylenedioxybenzoyl)-5-methoxy-1H-indole-3-acetic acid1-(3',4'-Methylendioxybenzoyl)-2-methyl-5-methoxy-3-indoyl-essigsaeure [German]1H-Indole-3-acetic acid, 1-(1,3-benzodioxol-5-ylcarboxyl)-5-methoxy-2-methyl-1H-INDOLE-3-ACETIC ACID, 2-METHYL-1-(3,4-METHYLENEDIOXYBENZOYL)-5-METHOXY-1-(3',4'-Methylendioxybenzoyl)-2-methyl-5-methoxy-3-indoyl-essigsaeure[1-(2H-1,3-Benzodioxole-5-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
Database identifiers
- CAS
21722-66-7- PubChem CID
- 30770
- DTXSID
DTXSID60176114- Nikkaji
- J41.023C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 583
Physicochemical properties
- Melting point
- 160 · 160-162 °C
- Boiling point
- 531.5 · 531.5±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 3.98 · 3.98±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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