(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C8H13NO — CID 10887991

IUPAC(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H13NO/c10-8-5-6-3-1-2-4-7(6)9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1
InChIKeyGFOOVKOSROWXAZ-RNFRBKRXSA-N
MW139.20 g/mol
LogP1.07
Rot. Bonds

About (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 10887991) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID10887991
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C8H13NO/c10-8-5-6-3-1-2-4-7(6)9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1
InChIKeyGFOOVKOSROWXAZ-RNFRBKRXSA-N
XLogP1.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 10887991) is (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1C[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is GFOOVKOSROWXAZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13NO/c10-8-5-6-3-1-2-4-7(6)9-8/h6-7H,1-5H2,(H,9,10)/t6-,7-/m1/s1.
What are the key properties of (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 10887991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).