3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

C10H13NO2 — CID 43828388

IUPAC3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c1CCCC2
InChIInChI=1S/C10H13NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h11H,2-5H2,1H3,(H,12,13)
InChIKeyXYWSZIDFXHKQID-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.90
Rot. Bonds1

About 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (PubChem CID 43828388) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
PubChem CID43828388
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c1CCCC2
InChIInChI=1S/C10H13NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h11H,2-5H2,1H3,(H,12,13)
InChIKeyXYWSZIDFXHKQID-UHFFFAOYSA-N
XLogP1.90
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid (CID 43828388) is 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2c1CCCC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
The InChIKey is XYWSZIDFXHKQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-7-4-2-3-5-8(7)11-9(6)10(12)13/h11H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid?
3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 43828388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).