(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one

C10H13NO — CID 134988684

IUPAC(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one
SMILESO=C1C[C@H]2CN=C3CCCC[C@@]132
InChIInChI=1S/C10H13NO/c12-9-5-7-6-11-8-3-1-2-4-10(7,8)9/h7H,1-6H2/t7-,10-/m0/s1
InChIKeyXICLKLBPYFOXFR-XVKPBYJWSA-N
MW163.22 g/mol
LogP1.59
Rot. Bonds

About (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one

(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one (PubChem CID 134988684) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one.

Molecular Properties

Compound Name(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one
PubChem CID134988684
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one
SMILESO=C1C[C@H]2CN=C3CCCC[C@@]132
InChIInChI=1S/C10H13NO/c12-9-5-7-6-11-8-3-1-2-4-10(7,8)9/h7H,1-6H2/t7-,10-/m0/s1
InChIKeyXICLKLBPYFOXFR-XVKPBYJWSA-N
XLogP1.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-4,5-dimethyl-3-azabicyclo[3.2.0]hept-3-en-6-one
CID 131021996
(3aR,7aS)-3-(2,2-dimethylpropanoyl)-1,3a,5,6,7,7a-hexahydroisoindol-4-one
CID 134901569
3a-methyl-3,4,6,7-tetrahydro-2H-indol-5-one
CID 10725527
6-Azatricyclo[5.3.0.01,4]dec-6-en-2-one
CID 13600656
(2aR)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one
CID 133678141

Frequently Asked Questions

What is the IUPAC name of (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one?
The IUPAC name of (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one (CID 134988684) is (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one.
What is the SMILES notation for (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one?
The canonical SMILES for (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one is O=C1C[C@H]2CN=C3CCCC[C@@]132.
What is the InChIKey of (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one?
The InChIKey is XICLKLBPYFOXFR-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H13NO/c12-9-5-7-6-11-8-3-1-2-4-10(7,8)9/h7H,1-6H2/t7-,10-/m0/s1.
What are the key properties of (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one?
(2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8aS)-2a,3,5,6,7,8-hexahydro-2H-cyclobuta[c]indol-1-one is sourced from PubChem (CID 134988684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).