[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium

C23H16F4N3O5+ — CID 163975680

IUPAC[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C23H15F4N3O5/c1-35-30(34)14-5-6-17(24)12(9-14)11-29-18-7-4-13(23(25,26)27)10-16(18)19(20(29)22(32)33)15-3-2-8-28-21(15)31/h2-10H,11H2,1H3,(H-,28,31,32,33)/p+1
InChIKeySTXJAXMJRKTJBV-UHFFFAOYSA-O
MW490.39 g/mol
LogP4.87
Rot. Bonds6

About [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium

[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium (PubChem CID 163975680) has the molecular formula C23H16F4N3O5+ and a molecular weight of 490.39 g/mol. Its IUPAC name is [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
PubChem CID163975680
Molecular FormulaC23H16F4N3O5+
Molecular Weight490.39 g/mol
Exact Mass490.10
IUPAC Name[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C23H15F4N3O5/c1-35-30(34)14-5-6-17(24)12(9-14)11-29-18-7-4-13(23(25,26)27)10-16(18)19(20(29)22(32)33)15-3-2-8-28-21(15)31/h2-10H,11H2,1H3,(H-,28,31,32,33)/p+1
InChIKeySTXJAXMJRKTJBV-UHFFFAOYSA-O
XLogP4.87
TPSA104.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-1H-pyridin-3-yl)-1-[(2-oxo-1H-quinolin-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162561730
3-[5-tert-butyl-2-(2-cyclopropylsulfonylacetyl)-1-[(2-fluoro-5-nitrophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 58132435
ethane;ethyl 5-tert-butyl-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate;methanol
CID 143773578
1-[(2,5-difluorophenyl)methyl]-5-[(1S,2R)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 163611991
1-[(2-fluorophenyl)methyl]-N-(3-methylsulfonylpropylsulfonyl)-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 58132651
ethyl 3-[[1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carbonyl]sulfamoyl]propanoate
CID 58132776
1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240990
3-[1-[(2-fluorophenyl)methyl]-2-[(1S)-2-thiophen-2-ylsulfonylcyclopropanecarbonyl]-5-(trifluoromethyl)indol-3-yl]-1H-pyridin-2-one
CID 143773522
3-[2-acetyl-1-[(2,5-difluorophenyl)methyl]indol-3-yl]-1H-pyridin-2-one
CID 143773929
1-[[4-(difluoromethoxy)phenyl]methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
CID 66821811
6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25225834
5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(6-methyl-2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240848

Frequently Asked Questions

What is the IUPAC name of [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium?
The IUPAC name of [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium (CID 163975680) is [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium?
The canonical SMILES for [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(F)c(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium?
The InChIKey is STXJAXMJRKTJBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15F4N3O5/c1-35-30(34)14-5-6-17(24)12(9-14)11-29-18-7-4-13(23(25,26)27)10-16(18)19(20(29)22(32)33)15-3-2-8-28-21(15)31/h2-10H,11H2,1H3,(H-,28,31,32,33)/p+1.
What are the key properties of [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium?
[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium has a molecular weight of 490.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium is sourced from PubChem (CID 163975680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).