3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid

C10H11NO3 — CID 957604

IUPAC3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
InChIKeyZMEOOHFAIWNZLT-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.54
Rot. Bonds1

About 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid

3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (PubChem CID 957604) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
PubChem CID957604
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
InChIKeyZMEOOHFAIWNZLT-UHFFFAOYSA-N
XLogP1.54
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The IUPAC name of 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (CID 957604) is 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The InChIKey is ZMEOOHFAIWNZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 957604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).