3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid

C14H17NO3 — CID 84632755

IUPAC3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCOc1ccc2[nH]c(CC(C)C(=O)O)c(C)c2c1
InChIInChI=1S/C14H17NO3/c1-8(14(16)17)6-13-9(2)11-7-10(18-3)4-5-12(11)15-13/h4-5,7-8,15H,6H2,1-3H3,(H,16,17)
InChIKeyDMUKQBZHVHEAIG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.75
Rot. Bonds4

About 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid

3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid (PubChem CID 84632755) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
PubChem CID84632755
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCOc1ccc2[nH]c(CC(C)C(=O)O)c(C)c2c1
InChIInChI=1S/C14H17NO3/c1-8(14(16)17)6-13-9(2)11-7-10(18-3)4-5-12(11)15-13/h4-5,7-8,15H,6H2,1-3H3,(H,16,17)
InChIKeyDMUKQBZHVHEAIG-UHFFFAOYSA-N
XLogP2.75
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid (CID 84632755) is 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid is COc1ccc2[nH]c(CC(C)C(=O)O)c(C)c2c1.
What is the InChIKey of 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The InChIKey is DMUKQBZHVHEAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8(14(16)17)6-13-9(2)11-7-10(18-3)4-5-12(11)15-13/h4-5,7-8,15H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 84632755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).