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

C16H27NO — CID 124835824

IUPAC1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC1CCCC1
InChIInChI=1S/C16H27NO/c1-12-10-14-8-4-5-9-15(14)17(12)16(18)11-13-6-2-3-7-13/h12-15H,2-11H2,1H3/t12-,14-,15-/m1/s1
InChIKeyWKVWAEXOZPNZLI-BPLDGKMQSA-N
MW249.40 g/mol
LogP3.75
Rot. Bonds2

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

1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone (PubChem CID 124835824) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
PubChem CID124835824
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC1CCCC1
InChIInChI=1S/C16H27NO/c1-12-10-14-8-4-5-9-15(14)17(12)16(18)11-13-6-2-3-7-13/h12-15H,2-11H2,1H3/t12-,14-,15-/m1/s1
InChIKeyWKVWAEXOZPNZLI-BPLDGKMQSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone (CID 124835824) is 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone is C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)CC1CCCC1.
What is the InChIKey of 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone?
The InChIKey is WKVWAEXOZPNZLI-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H27NO/c1-12-10-14-8-4-5-9-15(14)17(12)16(18)11-13-6-2-3-7-13/h12-15H,2-11H2,1H3/t12-,14-,15-/m1/s1.
What are the key properties of 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone?
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone has a molecular weight of 249.40 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 124835824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).