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

C11H21NO — CID 118709202

IUPAC(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C11H21NO/c1-3-13-10-5-4-9-6-7-12(2)11(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyIAOJRFYNQVRVPL-DCAQKATOSA-N
MW183.29 g/mol
LogP1.90
Rot. Bonds2

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

(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 118709202) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID118709202
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1
InChIInChI=1S/C11H21NO/c1-3-13-10-5-4-9-6-7-12(2)11(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyIAOJRFYNQVRVPL-DCAQKATOSA-N
XLogP1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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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-(2-methoxyethoxy)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 118709204
5-fluoro-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
CID 178858924
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
N,N-diethyl-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 140426107
ethane;1-[(1S,2S)-2-methyl-5-propoxycyclohexyl]pyrrolidine
CID 145475516

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 118709202) is (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is CCO[C@H]1CC[C@H]2CCN(C)[C@H]2C1.
What is the InChIKey of (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is IAOJRFYNQVRVPL-DCAQKATOSA-N. The full InChI is InChI=1S/C11H21NO/c1-3-13-10-5-4-9-6-7-12(2)11(9)8-10/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 183.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-ethoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 118709202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).