Basic information
- CAS
20168-99-4- Standard SMILES
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1- InChIKey
NKPPORKKCMYYTO-UHFFFAOYSA-N- Molecular formula
- C21H19NO4
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.13140809
Overview
See also: Cinmetacin (annotation moved to).
Names & identifiers
- Preferred name
- 2-[5-Methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetic acid
- IUPAC
- 2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetic acid
Names & synonyms
20168-99-4SCHEMBL25139NS00050126[5-Methoxy-2-methyl-1-(3-phenylprop-2-enoyl)-1H-indol-3-yl]acetic acid1H-Indole-3-acetic acid, 5-methoxy-2-methyl-1-(1-oxo-3-phenyl-2-propen-1-yl)-
Database identifiers
- CAS
20168-99-4- PubChem CID
- 29978
- DTXSID
DTXSID70878556
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 540
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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