2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid

C15H20N2O2 — CID 115250269

IUPAC2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-10(2)12(15(18)19)9-17(3)14-8-16-13-7-5-4-6-11(13)14/h4-8,10,12,16H,9H2,1-3H3,(H,18,19)
InChIKeyMYVXZKUYCKHUED-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.96
Rot. Bonds5

About 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid

2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 115250269) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
PubChem CID115250269
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-10(2)12(15(18)19)9-17(3)14-8-16-13-7-5-4-6-11(13)14/h4-8,10,12,16H,9H2,1-3H3,(H,18,19)
InChIKeyMYVXZKUYCKHUED-UHFFFAOYSA-N
XLogP2.96
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
N-methyl-N-propan-2-yl-1H-indol-3-amine
CID 117043889
[1-[[1H-indol-3-yl(methyl)amino]methyl]cyclobutyl]methanol
CID 115246838
2-[dimethylamino(1H-indol-3-yl)methyl]butanoic acid
CID 116913114
2-cyano-N-(1H-indol-3-yl)-N,3-dimethylbutanamide
CID 115188570
1-N-(1H-indol-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115222133
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
1,1-bis(1H-indol-3-yl)urea
CID 57486091

Frequently Asked Questions

What is the IUPAC name of 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid (CID 115250269) is 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CN(C)c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is MYVXZKUYCKHUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10(2)12(15(18)19)9-17(3)14-8-16-13-7-5-4-6-11(13)14/h4-8,10,12,16H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid?
2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).