3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid

C10H9NO4 — CID 171437743

IUPAC3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
SMILES[2H]c1c(C(=O)O)[nH]c2cc(O)c(OC)c([2H])c12
InChIInChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)/i2D,3D
InChIKeyOOOLUJRYYOCWMC-PBNXXWCMSA-N
MW209.20 g/mol
LogP1.58
Rot. Bonds2

About 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid

3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 171437743) has the molecular formula C10H9NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
PubChem CID171437743
Molecular FormulaC10H9NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
SMILES[2H]c1c(C(=O)O)[nH]c2cc(O)c(OC)c([2H])c12
InChIInChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)/i2D,3D
InChIKeyOOOLUJRYYOCWMC-PBNXXWCMSA-N
XLogP1.58
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid (CID 171437743) is 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid is [2H]c1c(C(=O)O)[nH]c2cc(O)c(OC)c([2H])c12.
What is the InChIKey of 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is OOOLUJRYYOCWMC-PBNXXWCMSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)/i2D,3D.
What are the key properties of 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid?
3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171437743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).