(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole

C10H17NO — CID 86279075

IUPAC(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole
SMILESCO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-8-3-4-9(12-2)7-10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyAXZSAKUZOYELBQ-UWVGGRQHSA-N
MW167.25 g/mol
LogP1.43
Rot. Bonds1

About (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole

(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole (PubChem CID 86279075) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole
PubChem CID86279075
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole
SMILESCO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIInChI=1S/C10H17NO/c1-11-6-5-8-3-4-9(12-2)7-10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyAXZSAKUZOYELBQ-UWVGGRQHSA-N
XLogP1.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
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 (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole?
The IUPAC name of (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole (CID 86279075) is (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole.
What is the SMILES notation for (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole?
The canonical SMILES for (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole is CO[C@H]1CC=C2CCN(C)[C@H]2C1.
What is the InChIKey of (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole?
The InChIKey is AXZSAKUZOYELBQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H17NO/c1-11-6-5-8-3-4-9(12-2)7-10(8)11/h3,9-10H,4-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole?
(6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole has a molecular weight of 167.25 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-methoxy-1-methyl-2,3,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 86279075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).