3-methyl-1H-indole-2-carboxylic acid

C10H9NO2 — CID 2752638

IUPAC3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyNCXGWFIXUJHVLI-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.17
Rot. Bonds1

About 3-methyl-1H-indole-2-carboxylic acid

3-methyl-1H-indole-2-carboxylic acid (PubChem CID 2752638) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1H-indole-2-carboxylic acid
PubChem CID2752638
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13)
InChIKeyNCXGWFIXUJHVLI-UHFFFAOYSA-N
XLogP2.17
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

CID 72899
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CID 1820
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CID 82693
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CID 20401
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CID 173262
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CID 259188
CID 259188
CID 18071365
CID 18071365
CID 127988
CID 127988
CID 74280
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CID 2063433
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CID 81409
CID 81409
CID 504069
CID 504069

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-methyl-1H-indole-2-carboxylic acid (CID 2752638) is 3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is NCXGWFIXUJHVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h2-5,11H,1H3,(H,12,13).
What are the key properties of 3-methyl-1H-indole-2-carboxylic acid?
3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 175.19 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 2752638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).