2,4,5,6-tetrahydroindole-1-carboxylic acid

C9H11NO2 — CID 20501559

IUPAC2,4,5,6-tetrahydroindole-1-carboxylic acid
SMILESO=C(O)N1CC=C2CCCC=C21
InChIInChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h4-5H,1-3,6H2,(H,11,12)
InChIKeyCSTQVIFYYILENJ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.97
Rot. Bonds

About 2,4,5,6-tetrahydroindole-1-carboxylic acid

2,4,5,6-tetrahydroindole-1-carboxylic acid (PubChem CID 20501559) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5,6-tetrahydroindole-1-carboxylic acid
PubChem CID20501559
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2,4,5,6-tetrahydroindole-1-carboxylic acid
SMILESO=C(O)N1CC=C2CCCC=C21
InChIInChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h4-5H,1-3,6H2,(H,11,12)
InChIKeyCSTQVIFYYILENJ-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroindole-1-carboxylic acid?
The IUPAC name of 2,4,5,6-tetrahydroindole-1-carboxylic acid (CID 20501559) is 2,4,5,6-tetrahydroindole-1-carboxylic acid.
What is the SMILES notation for 2,4,5,6-tetrahydroindole-1-carboxylic acid?
The canonical SMILES for 2,4,5,6-tetrahydroindole-1-carboxylic acid is O=C(O)N1CC=C2CCCC=C21.
What is the InChIKey of 2,4,5,6-tetrahydroindole-1-carboxylic acid?
The InChIKey is CSTQVIFYYILENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h4-5H,1-3,6H2,(H,11,12).
What are the key properties of 2,4,5,6-tetrahydroindole-1-carboxylic acid?
2,4,5,6-tetrahydroindole-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroindole-1-carboxylic acid is sourced from PubChem (CID 20501559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).