(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol

C9H15NO — CID 118709205

IUPAC(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol
SMILESCN1CCC2=CC[C@H](O)C[C@@H]21
InChIInChI=1S/C9H15NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h2,8-9,11H,3-6H2,1H3/t8-,9-/m0/s1
InChIKeyAKIJFXULDFXJQR-IUCAKERBSA-N
MW153.23 g/mol
LogP0.77
Rot. Bonds

About (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol

(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol (PubChem CID 118709205) has the molecular formula C9H15NO and a molecular weight of 153.23 g/mol. Its IUPAC name is (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol.

Molecular Properties

Compound Name(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol
PubChem CID118709205
Molecular FormulaC9H15NO
Molecular Weight153.23 g/mol
Exact Mass153.12
IUPAC Name(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol
SMILESCN1CCC2=CC[C@H](O)C[C@@H]21
InChIInChI=1S/C9H15NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h2,8-9,11H,3-6H2,1H3/t8-,9-/m0/s1
InChIKeyAKIJFXULDFXJQR-IUCAKERBSA-N
XLogP0.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.77
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)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol?
The IUPAC name of (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol (CID 118709205) is (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol.
What is the SMILES notation for (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol?
The canonical SMILES for (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol is CN1CCC2=CC[C@H](O)C[C@@H]21.
What is the InChIKey of (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol?
The InChIKey is AKIJFXULDFXJQR-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h2,8-9,11H,3-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol?
(6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol has a molecular weight of 153.23 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-1-methyl-2,3,5,6,7,7a-hexahydroindol-6-ol is sourced from PubChem (CID 118709205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).