(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one

C18H21N2O+ — CID 8827343

IUPAC(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one
SMILESCc1cc[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H21N2O/c1-13-8-10-19(11-9-13)15(3)18(21)20-14(2)12-16-6-4-5-7-17(16)20/h4-11,14-15H,12H2,1-3H3/q+1/t14-,15-/m0/s1
InChIKeyUNGYWUVPTMNPHL-GJZGRUSLSA-N
MW281.38 g/mol
LogP2.82
Rot. Bonds2

About (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one (PubChem CID 8827343) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one
PubChem CID8827343
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one
SMILESCc1cc[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1
InChIInChI=1S/C18H21N2O/c1-13-8-10-19(11-9-13)15(3)18(21)20-14(2)12-16-6-4-5-7-17(16)20/h4-11,14-15H,12H2,1-3H3/q+1/t14-,15-/m0/s1
InChIKeyUNGYWUVPTMNPHL-GJZGRUSLSA-N
XLogP2.82
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 8858659
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
(2R)-2-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 79011425
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 8861967
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
2-(3-methylanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55351280
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 42972217
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92685321
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-4-ylsulfanylpropan-1-one
CID 97024890
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 46772889

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one (CID 8827343) is (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one is Cc1cc[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one?
The InChIKey is UNGYWUVPTMNPHL-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21N2O/c1-13-8-10-19(11-9-13)15(3)18(21)20-14(2)12-16-6-4-5-7-17(16)20/h4-11,14-15H,12H2,1-3H3/q+1/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one?
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one has a molecular weight of 281.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 8827343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).