Basic information
- CAS
50332-11-1- Standard SMILES
Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)CCCCl)OCO3- InChIKey
FAGBXKXOWVYBDZ-UHFFFAOYSA-N- Molecular formula
- C16H16ClNO5
- Average molar mass
- 337.75 g/mol
- Monoisotopic mass
- 337.0717003
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(4-chlorobutyryl)-6-methyl-
- IUPAC
- 2-[5-(4-chlorobutanoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
- English name
- 5-(4-Chlorobutyryl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C16H16ClNO5
- Molecular weight
- 337.75
Names & synonyms
50332-11-1BRN 10309245H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 5-(4-CHLOROBUTYRYL)-6-METHYL-DTXSID601983565-(4-Chlorobutyryl)-6-methyl-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(4-chloro-1-oxobutyl)-6-methyl-5-(4-Chlorobutyryl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305235DTXCID90120847DB-263317[5-(4-Chlorobutanoyl)-6-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid5H-1,3-Dioxolo[4,5-f]indole-7-acetic acid, 5-(4-chloro-1-oxobutyl)-6-methyl-
Database identifiers
- CAS
50332-11-1- PubChem CID
- 39620
- DTXSID
DTXSID60198356- Nikkaji
- J83.736I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 473
Physicochemical properties
- Boiling point
- 533.3 · 533.3±50.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 4.13 · 4.13±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…