3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid

C14H18N2O2 — CID 65067496

IUPAC3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-10(14(17)18)8-16(2)9-11-7-15-13-6-4-3-5-12(11)13/h3-7,10,15H,8-9H2,1-2H3,(H,17,18)
InChIKeyGFOGBRRIRUZPMV-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.32
Rot. Bonds5

About 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid

3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 65067496) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
PubChem CID65067496
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-10(14(17)18)8-16(2)9-11-7-15-13-6-4-3-5-12(11)13/h3-7,10,15H,8-9H2,1-2H3,(H,17,18)
InChIKeyGFOGBRRIRUZPMV-UHFFFAOYSA-N
XLogP2.32
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
N-(1H-indol-3-ylmethyl)-N-methylpropan-1-amine
CID 142231865
(E)-4-[1H-indol-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237209
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
N'-(1H-indol-3-ylmethyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409137
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
3-[1H-indol-3-ylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042973
3-[hydroxy(1H-indol-3-ylmethyl)phosphoryl]-2-methylpropanoic acid
CID 101354661
(1S,2S)-2-[1H-indol-3-ylmethyl(methyl)amino]-1-phenylpropan-1-ol
CID 101122939
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid (CID 65067496) is 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is GFOGBRRIRUZPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(14(17)18)8-16(2)9-11-7-15-13-6-4-3-5-12(11)13/h3-7,10,15H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid?
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65067496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).