3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid

C14H18N2O2 — CID 117042352

IUPAC3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
SMILESCN(c1c[nH]c2ccccc12)C(C)(C)CC(=O)O
InChIInChI=1S/C14H18N2O2/c1-14(2,8-13(17)18)16(3)12-9-15-11-7-5-4-6-10(11)12/h4-7,9,15H,8H2,1-3H3,(H,17,18)
InChIKeyLFFPFPGXYJLNTE-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.86
Rot. Bonds4

About 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid

3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid (PubChem CID 117042352) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
PubChem CID117042352
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
SMILESCN(c1c[nH]c2ccccc12)C(C)(C)CC(=O)O
InChIInChI=1S/C14H18N2O2/c1-14(2,8-13(17)18)16(3)12-9-15-11-7-5-4-6-10(11)12/h4-7,9,15H,8H2,1-3H3,(H,17,18)
InChIKeyLFFPFPGXYJLNTE-UHFFFAOYSA-N
XLogP2.86
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic 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

2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250269
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
5-(1H-indol-3-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 55156722
3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 66002723
1,1-bis(1H-indol-3-yl)urea
CID 57486091
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
CID 117042356
2-(ethylamino)-N-(1H-indol-3-yl)-N-methylacetamide
CID 115157790
1-N-(1H-indol-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222133
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
CID 64673297
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
2-[1H-indole-3-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818979

Frequently Asked Questions

What is the IUPAC name of 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid (CID 117042352) is 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid is CN(c1c[nH]c2ccccc12)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is LFFPFPGXYJLNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,8-13(17)18)16(3)12-9-15-11-7-5-4-6-10(11)12/h4-7,9,15H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid?
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 117042352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).