1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone

C14H25NO3 — CID 97091786

IUPAC1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25NO3/c1-11-9-12-5-3-4-6-13(12)15(11)14(16)10-18-8-7-17-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyLYQLDMNFXJDXMA-UPJWGTAASA-N
MW255.36 g/mol
LogP1.83
Rot. Bonds5

About 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone

1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 97091786) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID97091786
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25NO3/c1-11-9-12-5-3-4-6-13(12)15(11)14(16)10-18-8-7-17-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyLYQLDMNFXJDXMA-UPJWGTAASA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone (CID 97091786) is 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is LYQLDMNFXJDXMA-UPJWGTAASA-N. The full InChI is InChI=1S/C14H25NO3/c1-11-9-12-5-3-4-6-13(12)15(11)14(16)10-18-8-7-17-2/h11-13H,3-10H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 255.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 97091786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).