3-(3-(tert-butoxycarbonyl)-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)propanoic acid

HCID 22397010

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

Related reactions

9 records

Compound notes

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