3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C11H19NO — CID 58784035

IUPAC3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESCC(C)C1C(=O)NC2CCCCC21
InChIInChI=1S/C11H19NO/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h7-10H,3-6H2,1-2H3,(H,12,13)
InChIKeyVRMIUXSZCVXGGH-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.95
Rot. Bonds1

About 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 58784035) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID58784035
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESCC(C)C1C(=O)NC2CCCCC21
InChIInChI=1S/C11H19NO/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h7-10H,3-6H2,1-2H3,(H,12,13)
InChIKeyVRMIUXSZCVXGGH-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 58784035) is 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is CC(C)C1C(=O)NC2CCCCC21.
What is the InChIKey of 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is VRMIUXSZCVXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-7(2)10-8-5-3-4-6-9(8)12-11(10)13/h7-10H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 181.28 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 58784035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).