1,3,3a,7a-tetrahydroindol-2-one

C8H9NO — CID 19985899

IUPAC1,3,3a,7a-tetrahydroindol-2-one
SMILESO=C1CC2C=CC=CC2N1
InChIInChI=1S/C8H9NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4,6-7H,5H2,(H,9,10)
InChIKeyPHVCSIZSFXRLIA-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.62
Rot. Bonds

About 1,3,3a,7a-tetrahydroindol-2-one

1,3,3a,7a-tetrahydroindol-2-one (PubChem CID 19985899) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1,3,3a,7a-tetrahydroindol-2-one.

Molecular Properties

Compound Name1,3,3a,7a-tetrahydroindol-2-one
PubChem CID19985899
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1,3,3a,7a-tetrahydroindol-2-one
SMILESO=C1CC2C=CC=CC2N1
InChIInChI=1S/C8H9NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4,6-7H,5H2,(H,9,10)
InChIKeyPHVCSIZSFXRLIA-UHFFFAOYSA-N
XLogP0.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,7a-tetrahydroindol-2-one?
The IUPAC name of 1,3,3a,7a-tetrahydroindol-2-one (CID 19985899) is 1,3,3a,7a-tetrahydroindol-2-one.
What is the SMILES notation for 1,3,3a,7a-tetrahydroindol-2-one?
The canonical SMILES for 1,3,3a,7a-tetrahydroindol-2-one is O=C1CC2C=CC=CC2N1.
What is the InChIKey of 1,3,3a,7a-tetrahydroindol-2-one?
The InChIKey is PHVCSIZSFXRLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4,6-7H,5H2,(H,9,10).
What are the key properties of 1,3,3a,7a-tetrahydroindol-2-one?
1,3,3a,7a-tetrahydroindol-2-one has a molecular weight of 135.17 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,7a-tetrahydroindol-2-one is sourced from PubChem (CID 19985899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).