5,6,7,7a-tetrahydroindole-1-carboxylic acid

C9H11NO2 — CID 170553600

IUPAC5,6,7,7a-tetrahydroindole-1-carboxylic acid
SMILESO=C(O)N1C=CC2=CCCCC21
InChIInChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h3,5-6,8H,1-2,4H2,(H,11,12)
InChIKeyCRCANNBKCDLWOR-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.97
Rot. Bonds

About 5,6,7,7a-tetrahydroindole-1-carboxylic acid

5,6,7,7a-tetrahydroindole-1-carboxylic acid (PubChem CID 170553600) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name5,6,7,7a-tetrahydroindole-1-carboxylic acid
PubChem CID170553600
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name5,6,7,7a-tetrahydroindole-1-carboxylic acid
SMILESO=C(O)N1C=CC2=CCCCC21
InChIInChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h3,5-6,8H,1-2,4H2,(H,11,12)
InChIKeyCRCANNBKCDLWOR-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 5,6,7,7a-tetrahydroindole-1-carboxylic acid?
The IUPAC name of 5,6,7,7a-tetrahydroindole-1-carboxylic acid (CID 170553600) is 5,6,7,7a-tetrahydroindole-1-carboxylic acid.
What is the SMILES notation for 5,6,7,7a-tetrahydroindole-1-carboxylic acid?
The canonical SMILES for 5,6,7,7a-tetrahydroindole-1-carboxylic acid is O=C(O)N1C=CC2=CCCCC21.
What is the InChIKey of 5,6,7,7a-tetrahydroindole-1-carboxylic acid?
The InChIKey is CRCANNBKCDLWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h3,5-6,8H,1-2,4H2,(H,11,12).
What are the key properties of 5,6,7,7a-tetrahydroindole-1-carboxylic acid?
5,6,7,7a-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 5,6,7,7a-tetrahydroindole-1-carboxylic acid is sourced from PubChem (CID 170553600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).