(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole

C9H15NO — CID 118709210

IUPAC(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole
SMILESCO[C@H]1CC=C2CCN[C@H]2C1
InChIInChI=1S/C9H15NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2,8-10H,3-6H2,1H3/t8-,9-/m0/s1
InChIKeyPSNWFVNLPKHQQL-IUCAKERBSA-N
MW153.22 g/mol
LogP1.08
Rot. Bonds1

About (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole

(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole (PubChem CID 118709210) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole
PubChem CID118709210
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole
SMILESCO[C@H]1CC=C2CCN[C@H]2C1
InChIInChI=1S/C9H15NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2,8-10H,3-6H2,1H3/t8-,9-/m0/s1
InChIKeyPSNWFVNLPKHQQL-IUCAKERBSA-N
XLogP1.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
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-2,3,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole (CID 118709210) is (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole is CO[C@H]1CC=C2CCN[C@H]2C1.
What is the InChIKey of (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is PSNWFVNLPKHQQL-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2,8-10H,3-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole?
(6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 153.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-6-methoxy-2,3,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 118709210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).