2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid

C10H9NO3 — CID 162642309

IUPAC2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C([2H])([2H])C(=O)O
InChIInChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/i1D,2D,3D2,4D,5D
InChIKeyDUUGKQCEGZLZNO-AWRNDGDOSA-N
MW197.22 g/mol
LogP1.50
Rot. Bonds2

About 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid

2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid (PubChem CID 162642309) has the molecular formula C10H9NO3 and a molecular weight of 197.22 g/mol. Its IUPAC name is 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid
PubChem CID162642309
Molecular FormulaC10H9NO3
Molecular Weight197.22 g/mol
Exact Mass197.10
IUPAC Name2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C([2H])([2H])C(=O)O
InChIInChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/i1D,2D,3D2,4D,5D
InChIKeyDUUGKQCEGZLZNO-AWRNDGDOSA-N
XLogP1.50
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid?
The IUPAC name of 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid (CID 162642309) is 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid is [2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C([2H])([2H])C(=O)O.
What is the InChIKey of 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid?
The InChIKey is DUUGKQCEGZLZNO-AWRNDGDOSA-N. The full InChI is InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/i1D,2D,3D2,4D,5D.
What are the key properties of 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid?
2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid has a molecular weight of 197.22 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 162642309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).