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

C24H23N2O2+ — CID 8858659

IUPAC(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N2O2/c1-17-16-21-10-6-7-11-22(21)26(17)24(28)18(2)25-14-12-20(13-15-25)23(27)19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3/q+1/t17-,18+/m0/s1
InChIKeyJRTRXTDDKQWCOO-ZWKOTPCHSA-N
MW371.46 g/mol
LogP3.74
Rot. Bonds4

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

(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 8858659) has the molecular formula C24H23N2O2+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID8858659
Molecular FormulaC24H23N2O2+
Molecular Weight371.46 g/mol
Exact Mass371.18
IUPAC Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23N2O2/c1-17-16-21-10-6-7-11-22(21)26(17)24(28)18(2)25-14-12-20(13-15-25)23(27)19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3/q+1/t17-,18+/m0/s1
InChIKeyJRTRXTDDKQWCOO-ZWKOTPCHSA-N
XLogP3.74
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
(2R)-2-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 79011425
(2S)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 8861967
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-pyridin-2-ylsulfanylpropan-1-one
CID 41299266
(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
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-(4-propan-2-ylphenyl)methanone
CID 26910929
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-quinolin-2-ylsulfanylpropan-1-one
CID 7754971

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 8858659) is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is C[C@H](C(=O)N1c2ccccc2C[C@@H]1C)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is JRTRXTDDKQWCOO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H23N2O2/c1-17-16-21-10-6-7-11-22(21)26(17)24(28)18(2)25-14-12-20(13-15-25)23(27)19-8-4-3-5-9-19/h3-15,17-18H,16H2,1-2H3/q+1/t17-,18+/m0/s1.
What are the key properties of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 371.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 8858659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).