5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C9H17NO — CID 557578

IUPAC5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCOC1CCC2NCCC2C1
InChIInChI=1S/C9H17NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h7-10H,2-6H2,1H3
InChIKeyCYCROQRAXNPOIJ-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.16
Rot. Bonds1

About 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 557578) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID557578
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESCOC1CCC2NCCC2C1
InChIInChI=1S/C9H17NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h7-10H,2-6H2,1H3
InChIKeyCYCROQRAXNPOIJ-UHFFFAOYSA-N
XLogP1.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 557578) is 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is COC1CCC2NCCC2C1.
What is the InChIKey of 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is CYCROQRAXNPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h7-10H,2-6H2,1H3.
What are the key properties of 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 155.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 557578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).