3-methyl-1H-indole-2,5-dicarboxylic acid

C11H9NO4 — CID 21239695

IUPAC3-methyl-1H-indole-2,5-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C11H9NO4/c1-5-7-4-6(10(13)14)2-3-8(7)12-9(5)11(15)16/h2-4,12H,1H3,(H,13,14)(H,15,16)
InChIKeyWWRHGHYIEKUHCU-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.87
Rot. Bonds2

About 3-methyl-1H-indole-2,5-dicarboxylic acid

3-methyl-1H-indole-2,5-dicarboxylic acid (PubChem CID 21239695) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3-methyl-1H-indole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1H-indole-2,5-dicarboxylic acid
PubChem CID21239695
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name3-methyl-1H-indole-2,5-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C11H9NO4/c1-5-7-4-6(10(13)14)2-3-8(7)12-9(5)11(15)16/h2-4,12H,1H3,(H,13,14)(H,15,16)
InChIKeyWWRHGHYIEKUHCU-UHFFFAOYSA-N
XLogP1.87
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.87
H-Bond Donors ≤ 53
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-methyl-1H-indole-2,5-dicarboxylic acid?
The IUPAC name of 3-methyl-1H-indole-2,5-dicarboxylic acid (CID 21239695) is 3-methyl-1H-indole-2,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1H-indole-2,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-1H-indole-2,5-dicarboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-methyl-1H-indole-2,5-dicarboxylic acid?
The InChIKey is WWRHGHYIEKUHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-5-7-4-6(10(13)14)2-3-8(7)12-9(5)11(15)16/h2-4,12H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-1H-indole-2,5-dicarboxylic acid?
3-methyl-1H-indole-2,5-dicarboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-indole-2,5-dicarboxylic acid is sourced from PubChem (CID 21239695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).