(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C18H25N2O2+ — CID 8899178

IUPAC(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H24N2O2/c1-11-9-20(10-12(2)22-11)14(4)18(21)17-13(3)19-16-8-6-5-7-15(16)17/h5-8,11-12,14,19H,9-10H2,1-4H3/p+1/t11-,12-,14+/m1/s1
InChIKeyHVMPCHPGVAIXKO-BZPMIXESSA-O
MW301.41 g/mol
LogP1.74
Rot. Bonds3

About (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 8899178) has the molecular formula C18H25N2O2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID8899178
Molecular FormulaC18H25N2O2+
Molecular Weight301.41 g/mol
Exact Mass301.19
IUPAC Name(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H24N2O2/c1-11-9-20(10-12(2)22-11)14(4)18(21)17-13(3)19-16-8-6-5-7-15(16)17/h5-8,11-12,14,19H,9-10H2,1-4H3/p+1/t11-,12-,14+/m1/s1
InChIKeyHVMPCHPGVAIXKO-BZPMIXESSA-O
XLogP1.74
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
ethyl 4-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 8931936
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 7117507
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8591530
2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 86889608
cis-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921076
2-ethyl-3-methyl-1-(2-methyl-1H-indol-3-yl)butan-1-one
CID 82254393
2-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 43161219
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
(2S)-1-(2-methyl-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 8896360
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019458
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 8899178) is (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)[NH+]1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is HVMPCHPGVAIXKO-BZPMIXESSA-O. The full InChI is InChI=1S/C18H24N2O2/c1-11-9-20(10-12(2)22-11)14(4)18(21)17-13(3)19-16-8-6-5-7-15(16)17/h5-8,11-12,14,19H,9-10H2,1-4H3/p+1/t11-,12-,14+/m1/s1.
What are the key properties of (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 301.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 8899178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).