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

C9H9NO3 — CID 66524372

IUPAC4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C9H9NO3/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h4,10H,1-3H2,(H,12,13)
InChIKeyCEHVWJXWMXBWBS-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.23
Rot. Bonds1

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

4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (PubChem CID 66524372) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
PubChem CID66524372
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)CCCC2=O
InChIInChI=1S/C9H9NO3/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h4,10H,1-3H2,(H,12,13)
InChIKeyCEHVWJXWMXBWBS-UHFFFAOYSA-N
XLogP1.23
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The IUPAC name of 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid (CID 66524372) is 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is O=C(O)c1cc2c([nH]1)CCCC2=O.
What is the InChIKey of 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
The InChIKey is CEHVWJXWMXBWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h4,10H,1-3H2,(H,12,13).
What are the key properties of 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid?
4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 66524372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).