3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid

C16H22N2O2 — CID 65067537

IUPAC3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCCn1cc(CN(C)CC(C)C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-4-18-11-13(14-7-5-6-8-15(14)18)10-17(3)9-12(2)16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyOGOITRULXIZXBI-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.81
Rot. Bonds6

About 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid

3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65067537) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65067537
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCCn1cc(CN(C)CC(C)C(=O)O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-4-18-11-13(14-7-5-6-8-15(14)18)10-17(3)9-12(2)16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyOGOITRULXIZXBI-UHFFFAOYSA-N
XLogP2.81
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[methyl-[(1-methylindol-3-yl)methyl]amino]propanoic acid
CID 115240773
(2R)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]propanoic acid
CID 119244285
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79285897
2-[[2-(1-ethylindol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200487
3-[[2-(1-ethylindol-3-yl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218961
1-(1-ethylindol-3-yl)propan-2-amine
CID 6484661
2-(1-ethylindol-3-yl)-N,N-dimethylethanamine;formic acid
CID 166467492
[3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy-2-hydroxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
CID 172522188
(2S)-2-(1-ethylindol-3-yl)butanedioic acid
CID 1096245
acetic acid;1-ethylindol-3-ol
CID 71405602
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid (CID 65067537) is 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid is CCn1cc(CN(C)CC(C)C(=O)O)c2ccccc21.
What is the InChIKey of 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OGOITRULXIZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-18-11-13(14-7-5-6-8-15(14)18)10-17(3)9-12(2)16(19)20/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).