(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one

C24H22NO4+ — CID 98114223

IUPAC(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](C(=O)c1cc[n+](Cc3ccccc3)cc1)C2
InChIInChI=1S/C24H22NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-11,13-14,20H,12,15H2,1-2H3/q+1/t20-/m0/s1
InChIKeyZNLMYKRSABSJFZ-FQEVSTJZSA-N
MW388.44 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one

(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 98114223) has the molecular formula C24H22NO4+ and a molecular weight of 388.44 g/mol. Its IUPAC name is (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID98114223
Molecular FormulaC24H22NO4+
Molecular Weight388.44 g/mol
Exact Mass388.15
IUPAC Name(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](C(=O)c1cc[n+](Cc3ccccc3)cc1)C2
InChIInChI=1S/C24H22NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-11,13-14,20H,12,15H2,1-2H3/q+1/t20-/m0/s1
InChIKeyZNLMYKRSABSJFZ-FQEVSTJZSA-N
XLogP3.28
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101493
2-[[1-[(4-hydroxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
CID 10116090
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
2-benzoyl-5-fluoro-2,3-dihydroinden-1-one
CID 116531409
2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,7-dimethoxy-2,3-dihydroinden-1-one bromide
CID 20636786
2-(6-methoxynaphthalene-2-carbonyl)-5-phenylmethoxy-2,3-dihydroinden-1-one
CID 69201252
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
(2R)-2-[(R)-(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 76963216
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 175025769
N-(4-fluorophenyl)-5,6-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxamide
CID 122195296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 98114223) is (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](C(=O)c1cc[n+](Cc3ccccc3)cc1)C2.
What is the InChIKey of (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is ZNLMYKRSABSJFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-11,13-14,20H,12,15H2,1-2H3/q+1/t20-/m0/s1.
What are the key properties of (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 388.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzylpyridin-1-ium-4-carbonyl)-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 98114223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).