3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid

C18H22N2O2 — CID 83985900

IUPAC3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-17(22)6-5-14-13-3-1-2-4-16(13)19-18(14)15-11-20-9-7-12(15)8-10-20/h1-4,12,15,19H,5-11H2,(H,21,22)
InChIKeyNSAOEQGVAPDZRE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.99
Rot. Bonds4

About 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid

3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid (PubChem CID 83985900) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid
PubChem CID83985900
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCc1c(C2CN3CCC2CC3)[nH]c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-17(22)6-5-14-13-3-1-2-4-16(13)19-18(14)15-11-20-9-7-12(15)8-10-20/h1-4,12,15,19H,5-11H2,(H,21,22)
InChIKeyNSAOEQGVAPDZRE-UHFFFAOYSA-N
XLogP2.99
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid
CID 83985915
2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile
CID 83985911
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine
CID 83985909
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]propanoate
CID 83985873
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
2-[2-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1H-indol-3-yl]ethanol
CID 521233
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079
3-amino-1-[4-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]propan-1-one
CID 117399875
3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
CID 18403268
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
3-(3-amino-3-oxopropyl)-1H-indole-2-carboxamide
CID 173085414

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid (CID 83985900) is 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid is O=C(O)CCc1c(C2CN3CCC2CC3)[nH]c2ccccc12.
What is the InChIKey of 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid?
The InChIKey is NSAOEQGVAPDZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-17(22)6-5-14-13-3-1-2-4-16(13)19-18(14)15-11-20-9-7-12(15)8-10-20/h1-4,12,15,19H,5-11H2,(H,21,22).
What are the key properties of 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid?
3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid has a molecular weight of 298.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 83985900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).