3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid

C17H24N2O2 — CID 107236504

IUPAC3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1c(C)c2ccccc2n1C)CC(C)C(=O)O
InChIInChI=1S/C17H24N2O2/c1-5-19(10-12(2)17(20)21)11-16-13(3)14-8-6-7-9-15(14)18(16)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyIYOCEGWQCLBZKB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.03
Rot. Bonds6

About 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid

3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 107236504) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID107236504
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1c(C)c2ccccc2n1C)CC(C)C(=O)O
InChIInChI=1S/C17H24N2O2/c1-5-19(10-12(2)17(20)21)11-16-13(3)14-8-6-7-9-15(14)18(16)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21)
InChIKeyIYOCEGWQCLBZKB-UHFFFAOYSA-N
XLogP3.03
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid (CID 107236504) is 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1c(C)c2ccccc2n1C)CC(C)C(=O)O.
What is the InChIKey of 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is IYOCEGWQCLBZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-19(10-12(2)17(20)21)11-16-13(3)14-8-6-7-9-15(14)18(16)4/h6-9,12H,5,10-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid?
3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylindol-2-yl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107236504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).