methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate

C26H34N2O3 — CID 122225514

IUPACmethyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-24(2)17-12-18-25(3,4)28(24)31-22-20-15-10-11-16-21(20)27(23(29)30-6)26(22,5)19-13-8-7-9-14-19/h7-11,13-16,22H,12,17-18H2,1-6H3/t22-,26+/m1/s1
InChIKeyOBLNKKNMCXFXHC-GJZUVCINSA-N
MW422.57 g/mol
LogP6.20
Rot. Bonds3

About methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate

methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate (PubChem CID 122225514) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate
PubChem CID122225514
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Namemethyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate
SMILESCOC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1
InChIInChI=1S/C26H34N2O3/c1-24(2)17-12-18-25(3,4)28(24)31-22-20-15-10-11-16-21(20)27(23(29)30-6)26(22,5)19-13-8-7-9-14-19/h7-11,13-16,22H,12,17-18H2,1-6H3/t22-,26+/m1/s1
InChIKeyOBLNKKNMCXFXHC-GJZUVCINSA-N
XLogP6.20
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate?
The IUPAC name of methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate (CID 122225514) is methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate is COC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate?
The InChIKey is OBLNKKNMCXFXHC-GJZUVCINSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-24(2)17-12-18-25(3,4)28(24)31-22-20-15-10-11-16-21(20)27(23(29)30-6)26(22,5)19-13-8-7-9-14-19/h7-11,13-16,22H,12,17-18H2,1-6H3/t22-,26+/m1/s1.
What are the key properties of methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate?
methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-methyl-2-phenyl-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-3H-indole-1-carboxylate is sourced from PubChem (CID 122225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).