Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCc2c(n(CCC(=O)O)c3ccccc23)CC1- InChIKey
GTUKXBCRDOCJCC-UHFFFAOYSA-N- Molecular formula
- C20H26N2O4
- Average molar mass
- 358.4 g/mol
Names & identifiers
- Preferred name
- 3-(3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)propanoic acid
- IUPAC
- 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]propanoic acid
Names & synonyms
SCHEMBL6474153GTUKXBCRDOCJCC-UHFFFAOYSA-N3-(3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)propanoic acid3-(3-(tert-butoxycarbonyl)-2,3,4, 5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)propanoic acid
Database identifiers
- PubChem CID
- 22397010
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 530
Related reactions
9 records
Compound notes
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