2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid

C12H13NO4 — CID 70622670

IUPAC2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid
SMILESCOc1ccc2c(c1)=CC(CO)(CC(=O)O)N=2
InChIInChI=1S/C12H13NO4/c1-17-9-2-3-10-8(4-9)5-12(7-14,13-10)6-11(15)16/h2-5,14H,6-7H2,1H3,(H,15,16)
InChIKeyZWJYHJIXPPNZKE-UHFFFAOYSA-N
MW235.24 g/mol
LogP-0.69
Rot. Bonds4

About 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid

2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid (PubChem CID 70622670) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid
PubChem CID70622670
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid
SMILESCOc1ccc2c(c1)=CC(CO)(CC(=O)O)N=2
InChIInChI=1S/C12H13NO4/c1-17-9-2-3-10-8(4-9)5-12(7-14,13-10)6-11(15)16/h2-5,14H,6-7H2,1H3,(H,15,16)
InChIKeyZWJYHJIXPPNZKE-UHFFFAOYSA-N
XLogP-0.69
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid?
The IUPAC name of 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid (CID 70622670) is 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid is COc1ccc2c(c1)=CC(CO)(CC(=O)O)N=2.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid?
The InChIKey is ZWJYHJIXPPNZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-9-2-3-10-8(4-9)5-12(7-14,13-10)6-11(15)16/h2-5,14H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid?
2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid has a molecular weight of 235.24 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-methoxyindol-2-yl]acetic acid is sourced from PubChem (CID 70622670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).