(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

C12H23NO2 — CID 118709204

IUPAC(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C12H23NO2/c1-13-6-5-10-3-4-11(9-12(10)13)15-8-7-14-2/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyQFMIFNPQAHGAST-SRVKXCTJSA-N
MW213.32 g/mol
LogP1.52
Rot. Bonds4

About (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 118709204) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID118709204
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C12H23NO2/c1-13-6-5-10-3-4-11(9-12(10)13)15-8-7-14-2/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyQFMIFNPQAHGAST-SRVKXCTJSA-N
XLogP1.52
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6S,7aS)-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709199
(3aS,6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CID 118709201
(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709202
6-Methoxy-octahydro-1h-indole
CID 44558435
6-Methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57672086
4-Methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57672112
(3aS,7aS)-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57979691
(3aS,7aS)-4-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 57979717
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CID 82651881
ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine
CID 145475516
(6S,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-ol
CID 172351717
1-Methyl-2-(propan-2-yloxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 177126090

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 118709204) is (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is COCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1.
What is the InChIKey of (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is QFMIFNPQAHGAST-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H23NO2/c1-13-6-5-10-3-4-11(9-12(10)13)15-8-7-14-2/h10-12H,3-9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 213.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 118709204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).