Basic information
- Standard SMILES
COc1ccc2c(c1)c(C(=O)O)c(C)n2Cc1ccccc1- InChIKey
UDXINIVAVPGBJW-UHFFFAOYSA-N- Molecular formula
- C18H17NO3
- Average molar mass
- 295.3 g/mol
Names & identifiers
- Preferred name
- 1-Benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
- IUPAC
- 1-benzyl-5-methoxy-2-methylindole-3-carboxylic acid
- English name
- 1-BENZYL-5-METHOXY-2-METHYL-1H-INDOLE-3-CARBOXYLIC ACID
- Molecular formula
- C18H17NO3
- Molecular weight
- 295.33
Names & synonyms
1-Benzyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid132105-71-61-benzyl-5-methoxy-2-methylindole-3-carboxylic acidMFCD00409375Oprea1_697723Oprea1_737988SCHEMBL4363430HFA10571STK759674AKOS003827728VS-03497DB-421476
Show more names
1H-Indole-3-carboxylic acid, 5-methoxy-2-methyl-1-(phenylmethyl)-
ST4044276CS-0262077EN300-81285G54677SR-01000523195SR-01000523195-11-benzyl-5-methoxy-2-methyl-indole-3-carboxylic acid5-methoxy-2-methyl-1-benzylindole-3-carboxylic acid
Database identifiers
- CAS
132105-71-6
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 530.6 · 530.6±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.07 · 4.07±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
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Linked notes
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