(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C20H25N2O+ — CID 8861967

IUPAC(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCc1ccc(C)[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C20H25N2O/c1-5-17-11-10-14(2)21(13-17)16(4)20(23)22-15(3)12-18-8-6-7-9-19(18)22/h6-11,13,15-16H,5,12H2,1-4H3/q+1/t15-,16+/m1/s1
InChIKeyDUAYXTVTHRNNCZ-CVEARBPZSA-N
MW309.43 g/mol
LogP3.38
Rot. Bonds3

About (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 8861967) has the molecular formula C20H25N2O+ and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID8861967
Molecular FormulaC20H25N2O+
Molecular Weight309.43 g/mol
Exact Mass309.20
IUPAC Name(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCc1ccc(C)[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C20H25N2O/c1-5-17-11-10-14(2)21(13-17)16(4)20(23)22-15(3)12-18-8-6-7-9-19(18)22/h6-11,13,15-16H,5,12H2,1-4H3/q+1/t15-,16+/m1/s1
InChIKeyDUAYXTVTHRNNCZ-CVEARBPZSA-N
XLogP3.38
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-methylpyridin-1-ium-1-yl)propan-1-one
CID 8827343
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 8858659
(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
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7871839
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874744
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919735
N-(4-ethylphenyl)-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142877
4-[[[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]amino]methyl]benzenesulfonamide
CID 2504611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 8861967) is (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is CCc1ccc(C)[n+]([C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1.
What is the InChIKey of (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is DUAYXTVTHRNNCZ-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N2O/c1-5-17-11-10-14(2)21(13-17)16(4)20(23)22-15(3)12-18-8-6-7-9-19(18)22/h6-11,13,15-16H,5,12H2,1-4H3/q+1/t15-,16+/m1/s1.
What are the key properties of (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 8861967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).