(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one

C23H26N2O2 — CID 102254926

IUPAC(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one
SMILESCC[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H26N2O2/c1-2-16-12-13-22(27)25(21(15-26)17-8-4-3-5-9-17)23(16)19-14-24-20-11-7-6-10-18(19)20/h3-11,14,16,21,23-24,26H,2,12-13,15H2,1H3/t16-,21-,23-/m0/s1
InChIKeyCHYHTGWJPPXLTM-YROCYRMSSA-N
MW362.47 g/mol
LogP4.59
Rot. Bonds5

About (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one

(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one (PubChem CID 102254926) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one
PubChem CID102254926
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one
SMILESCC[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H26N2O2/c1-2-16-12-13-22(27)25(21(15-26)17-8-4-3-5-9-17)23(16)19-14-24-20-11-7-6-10-18(19)20/h3-11,14,16,21,23-24,26H,2,12-13,15H2,1H3/t16-,21-,23-/m0/s1
InChIKeyCHYHTGWJPPXLTM-YROCYRMSSA-N
XLogP4.59
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one?
The IUPAC name of (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one (CID 102254926) is (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one.
What is the SMILES notation for (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one?
The canonical SMILES for (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one is CC[C@H]1CCC(=O)N([C@@H](CO)c2ccccc2)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one?
The InChIKey is CHYHTGWJPPXLTM-YROCYRMSSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-16-12-13-22(27)25(21(15-26)17-8-4-3-5-9-17)23(16)19-14-24-20-11-7-6-10-18(19)20/h3-11,14,16,21,23-24,26H,2,12-13,15H2,1H3/t16-,21-,23-/m0/s1.
What are the key properties of (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one?
(5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one has a molecular weight of 362.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]-6-(1H-indol-3-yl)piperidin-2-one is sourced from PubChem (CID 102254926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).