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

C20H26N2O2 — CID 83985915

IUPAC2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid
SMILESCCC(Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N2O2/c1-2-13(20(23)24)11-16-15-5-3-4-6-18(15)21-19(16)17-12-22-9-7-14(17)8-10-22/h3-6,13-14,17,21H,2,7-12H2,1H3,(H,23,24)
InChIKeyRNKNGQCATYLKLE-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.63
Rot. Bonds5

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

2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid (PubChem CID 83985915) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid
PubChem CID83985915
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid
SMILESCCC(Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H26N2O2/c1-2-13(20(23)24)11-16-15-5-3-4-6-18(15)21-19(16)17-12-22-9-7-14(17)8-10-22/h3-6,13-14,17,21H,2,7-12H2,1H3,(H,23,24)
InChIKeyRNKNGQCATYLKLE-UHFFFAOYSA-N
XLogP3.63
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic 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

3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]propanoic acid
CID 83985900
1-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]butan-1-amine
CID 83985909
2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indole-3-carbonitrile
CID 83985911
ethyl 2-amino-3-(2-cyclohexyl-1H-indol-3-yl)propanoate
CID 44719141
3-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindol-3-yl]-2-methylpropanamide
CID 83985883
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[1-(4-methylpiperidin-1-yl)propyl]-1H-indole-3-carboxylic acid
CID 70048755
1-[(2-methyl-1H-indol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 65066079
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
CID 67628327
3-[(1-methylpyrrolidin-3-yl)methyl]-2-phenyl-1H-indole;oxalic acid
CID 18403268
9H-carbazole;propane-1,1-diol
CID 19846299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid?
The IUPAC name of 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid (CID 83985915) is 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid is CCC(Cc1c(C2CN3CCC2CC3)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid?
The InChIKey is RNKNGQCATYLKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-2-13(20(23)24)11-16-15-5-3-4-6-18(15)21-19(16)17-12-22-9-7-14(17)8-10-22/h3-6,13-14,17,21H,2,7-12H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid?
2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid has a molecular weight of 326.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-azabicyclo[2.2.2]octan-3-yl)-1H-indol-3-yl]methyl]butanoic acid is sourced from PubChem (CID 83985915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).