1,2,3,3a,6,7a-hexahydroindol-7-one

C8H11NO — CID 66926021

IUPAC1,2,3,3a,6,7a-hexahydroindol-7-one
SMILESO=C1CC=CC2CCNC12
InChIInChI=1S/C8H11NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-2,6,8-9H,3-5H2
InChIKeyKWAFFLROSQJOBB-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.49
Rot. Bonds

About 1,2,3,3a,6,7a-hexahydroindol-7-one

1,2,3,3a,6,7a-hexahydroindol-7-one (PubChem CID 66926021) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1,2,3,3a,6,7a-hexahydroindol-7-one.

Molecular Properties

Compound Name1,2,3,3a,6,7a-hexahydroindol-7-one
PubChem CID66926021
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1,2,3,3a,6,7a-hexahydroindol-7-one
SMILESO=C1CC=CC2CCNC12
InChIInChI=1S/C8H11NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-2,6,8-9H,3-5H2
InChIKeyKWAFFLROSQJOBB-UHFFFAOYSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,6,7a-hexahydroindol-7-one?
The IUPAC name of 1,2,3,3a,6,7a-hexahydroindol-7-one (CID 66926021) is 1,2,3,3a,6,7a-hexahydroindol-7-one.
What is the SMILES notation for 1,2,3,3a,6,7a-hexahydroindol-7-one?
The canonical SMILES for 1,2,3,3a,6,7a-hexahydroindol-7-one is O=C1CC=CC2CCNC12.
What is the InChIKey of 1,2,3,3a,6,7a-hexahydroindol-7-one?
The InChIKey is KWAFFLROSQJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-2,6,8-9H,3-5H2.
What are the key properties of 1,2,3,3a,6,7a-hexahydroindol-7-one?
1,2,3,3a,6,7a-hexahydroindol-7-one has a molecular weight of 137.18 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,6,7a-hexahydroindol-7-one is sourced from PubChem (CID 66926021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).