About 3,3a,5,6-tetrahydroindol-4-one
3,3a,5,6-tetrahydroindol-4-one (PubChem CID 23161253) has the molecular formula C8H9NO
and a molecular weight of 135.17 g/mol. Its IUPAC name is 3,3a,5,6-tetrahydroindol-4-one.
Molecular Properties
| Compound Name | 3,3a,5,6-tetrahydroindol-4-one |
|---|
| PubChem CID | 23161253 |
|---|
| Molecular Formula | C8H9NO |
|---|
| Molecular Weight | 135.17 g/mol |
|---|
| Exact Mass | 135.07 |
|---|
| IUPAC Name | 3,3a,5,6-tetrahydroindol-4-one |
|---|
| SMILES | O=C1CCC=C2N=CCC12 |
|---|
| InChI | InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h2,5-6H,1,3-4H2 |
|---|
| InChIKey | ZFCLVFLDKQOQTI-UHFFFAOYSA-N |
|---|
| XLogP | 1.32 |
|---|
| TPSA | 29.43 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 135.17 |
| LogP ≤ 5 | 1.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of 3,3a,5,6-tetrahydroindol-4-one?
The IUPAC name of 3,3a,5,6-tetrahydroindol-4-one (CID 23161253) is 3,3a,5,6-tetrahydroindol-4-one.
What is the SMILES notation for 3,3a,5,6-tetrahydroindol-4-one?
The canonical SMILES for 3,3a,5,6-tetrahydroindol-4-one is O=C1CCC=C2N=CCC12.
What is the InChIKey of 3,3a,5,6-tetrahydroindol-4-one?
The InChIKey is ZFCLVFLDKQOQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-3-1-2-7-6(8)4-5-9-7/h2,5-6H,1,3-4H2.
What are the key properties of 3,3a,5,6-tetrahydroindol-4-one?
3,3a,5,6-tetrahydroindol-4-one has a molecular weight of 135.17 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,5,6-tetrahydroindol-4-one is sourced from PubChem (CID 23161253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).