2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile

C21H23N3O — CID 145258277

IUPAC2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC(C#N)(C2)CC31)c1c[nH]c2ccccc12
InChIInChI=1S/C21H23N3O/c1-13(17-11-23-18-5-3-2-4-16(17)18)6-20(25)24-15-7-14-8-21(9-15,12-22)10-19(14)24/h2-5,11,13-15,19,23H,6-10H2,1H3
InChIKeyFEBUTFNJLMFFIC-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.95
Rot. Bonds3

About 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile

2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile (PubChem CID 145258277) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
PubChem CID145258277
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESCC(CC(=O)N1C2CC3CC(C#N)(C2)CC31)c1c[nH]c2ccccc12
InChIInChI=1S/C21H23N3O/c1-13(17-11-23-18-5-3-2-4-16(17)18)6-20(25)24-15-7-14-8-21(9-15,12-22)10-19(14)24/h2-5,11,13-15,19,23H,6-10H2,1H3
InChIKeyFEBUTFNJLMFFIC-UHFFFAOYSA-N
XLogP3.95
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile 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-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 129115039
(3R)-N-(1-cyanocyclopentyl)-3-(1H-indol-3-yl)butanamide
CID 99798995
3-(1H-indol-3-yl)-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one
CID 71696404
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113755
2-[3-(4-methyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
CID 71696274
3-(1H-indol-3-yl)-1-[3-(oxolan-2-yl)pyrrolidin-1-yl]butan-1-one
CID 166252548
2-[3-(4-cyclopropyl-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-6-carboxylic acid
CID 118073190
(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 102311824
3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one
CID 71695635
3-cyclopropyl-3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(2,4-difluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(1H-indol-3-yl)propan-1-one;3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(6-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-phenylpropan-1-one;3-(4-fluorophenyl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-methyl-1H-indol-3-yl)propan-1-one;2-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pentanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
CID 158107255
N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)-3-(1H-indol-3-yl)butanamide
CID 166255027

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The IUPAC name of 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile (CID 145258277) is 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile.
What is the SMILES notation for 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The canonical SMILES for 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile is CC(CC(=O)N1C2CC3CC(C#N)(C2)CC31)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The InChIKey is FEBUTFNJLMFFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-13(17-11-23-18-5-3-2-4-16(17)18)6-20(25)24-15-7-14-8-21(9-15,12-22)10-19(14)24/h2-5,11,13-15,19,23H,6-10H2,1H3.
What are the key properties of 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile is sourced from PubChem (CID 145258277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).