3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid

C16H22N2O2 — CID 79620776

IUPAC3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1cccc2c1ccn2CC(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-17-10-12-6-5-7-14-13(12)8-9-18(14)11-16(2,3)15(19)20/h5-9,17H,4,10-11H2,1-3H3,(H,19,20)
InChIKeySXAVPKJOFBQOOC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.86
Rot. Bonds6

About 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid

3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 79620776) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID79620776
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1cccc2c1ccn2CC(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-4-17-10-12-6-5-7-14-13(12)8-9-18(14)11-16(2,3)15(19)20/h5-9,17H,4,10-11H2,1-3H3,(H,19,20)
InChIKeySXAVPKJOFBQOOC-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic 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-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 102914180
N-[[1-(2-methylprop-2-enyl)indol-4-yl]methyl]ethanamine
CID 79186431
N-[(1-pent-3-ynylindol-4-yl)methyl]ethanamine
CID 113455950
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
(2S)-2-[(1-ethylindol-4-yl)methylamino]-5,5-dimethylhexanoic acid
CID 171573417
N-[[1-[(5-bromo-3-pyridinyl)methyl]indol-4-yl]methyl]ethanamine
CID 104801171
4-(4-ethoxyindol-1-yl)-2,2-dimethylbutanoic acid
CID 83162756
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
(5S)-2,2-dimethyl-5-[(1-methylindol-4-yl)methylamino]hexanedioic acid;hydrochloride
CID 175558855
2,2-dimethyl-3-[3-(propylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]propanoic acid
CID 79619622
2,2-dimethyl-3-(6-methylindol-1-yl)propanoic acid
CID 79629461
methyl 3-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylpropanoate
CID 115952595

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid (CID 79620776) is 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid is CCNCc1cccc2c1ccn2CC(C)(C)C(=O)O.
What is the InChIKey of 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is SXAVPKJOFBQOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-17-10-12-6-5-7-14-13(12)8-9-18(14)11-16(2,3)15(19)20/h5-9,17H,4,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).