3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid

C16H22N2O2 — CID 102914180

IUPAC3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1cccc2ccn(CC(C)(C)C(=O)O)c12
InChIInChI=1S/C16H22N2O2/c1-4-17-10-13-7-5-6-12-8-9-18(14(12)13)11-16(2,3)15(19)20/h5-9,17H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyYLKVQTAFYNDAMZ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.86
Rot. Bonds6

About 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid

3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 102914180) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID102914180
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
SMILESCCNCc1cccc2ccn(CC(C)(C)C(=O)O)c12
InChIInChI=1S/C16H22N2O2/c1-4-17-10-13-7-5-6-12-8-9-18(14(12)13)11-16(2,3)15(19)20/h5-9,17H,4,10-11H2,1-3H3,(H,19,20)
InChIKeyYLKVQTAFYNDAMZ-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

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Related Compounds

3-[4-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid
CID 79620776
N-ethyl-2-[7-(ethylaminomethyl)indol-1-yl]acetamide
CID 102914190
5-[7-(ethylaminomethyl)indol-1-yl]pentan-1-ol
CID 102914086
N-[[1-(2-ethylsulfonylethyl)indol-7-yl]methyl]ethanamine
CID 102914060
methyl 3-[7-(hydroxymethyl)indol-1-yl]-2,2-dimethylpropanoate
CID 102912141
N-[[1-(pyrimidin-2-ylmethyl)indol-7-yl]methyl]ethanamine
CID 102914224
N-[[1-(2-piperidin-1-ylethyl)indol-7-yl]methyl]ethanamine
CID 102914153
N-[[1-[2-(2-methylpropoxy)ethyl]indol-7-yl]methyl]ethanamine
CID 106455380
N-ethyl-3-[7-(propylaminomethyl)indol-1-yl]propanamide
CID 102914354
N-ethyl-2-(7-ethylindol-1-yl)ethanamine
CID 62562665
2-methyl-N-[[1-(2,2,2-trifluoroethyl)indol-7-yl]methyl]propan-2-amine
CID 102915151
2-[7-[(tert-butylamino)methyl]indol-1-yl]acetamide
CID 102915184

Frequently Asked Questions

What is the IUPAC name of 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid (CID 102914180) is 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid is CCNCc1cccc2ccn(CC(C)(C)C(=O)O)c12.
What is the InChIKey of 3-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YLKVQTAFYNDAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-17-10-13-7-5-6-12-8-9-18(14(12)13)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-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid?
3-[7-(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-[7-(ethylaminomethyl)indol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 102914180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).