1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone

C26H34N2O2 — CID 122225516

IUPAC1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1
InChIInChI=1S/C26H34N2O2/c1-19(29)27-22-16-11-10-15-21(22)23(26(27,6)20-13-8-7-9-14-20)30-28-24(2,3)17-12-18-25(28,4)5/h7-11,13-16,23H,12,17-18H2,1-6H3/t23-,26+/m1/s1
InChIKeyKLWZVISNSKQJCY-BVAGGSTKSA-N
MW406.57 g/mol
LogP5.98
Rot. Bonds3

About 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone

1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone (PubChem CID 122225516) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone
PubChem CID122225516
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1
InChIInChI=1S/C26H34N2O2/c1-19(29)27-22-16-11-10-15-21(22)23(26(27,6)20-13-8-7-9-14-20)30-28-24(2,3)17-12-18-25(28,4)5/h7-11,13-16,23H,12,17-18H2,1-6H3/t23-,26+/m1/s1
InChIKeyKLWZVISNSKQJCY-BVAGGSTKSA-N
XLogP5.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone (CID 122225516) is 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone is CC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone?
The InChIKey is KLWZVISNSKQJCY-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-19(29)27-22-16-11-10-15-21(22)23(26(27,6)20-13-8-7-9-14-20)30-28-24(2,3)17-12-18-25(28,4)5/h7-11,13-16,23H,12,17-18H2,1-6H3/t23-,26+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone?
1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone has a molecular weight of 406.57 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indol-1-yl]ethanone is sourced from PubChem (CID 122225516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).