1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide

C26H24F3N3O3 — CID 122653504

IUPAC1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)c[n+]([O-])c1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)19-4-1-3-17(12-19)11-18-13-21(15-31(34)14-18)32-9-7-22-23(5-2-6-24(22)32)25(33)30-20-8-10-35-16-20/h1-6,12-15,20H,7-11,16H2,(H,30,33)/t20-/m0/s1
InChIKeyWMFACUQHPBZUMK-FQEVSTJZSA-N
MW483.49 g/mol
LogP4.14
Rot. Bonds5

About 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide

1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122653504) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide
PubChem CID122653504
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)c[n+]([O-])c1
InChIInChI=1S/C26H24F3N3O3/c27-26(28,29)19-4-1-3-17(12-19)11-18-13-21(15-31(34)14-18)32-9-7-22-23(5-2-6-24(22)32)25(33)30-20-8-10-35-16-20/h1-6,12-15,20H,7-11,16H2,(H,30,33)/t20-/m0/s1
InChIKeyWMFACUQHPBZUMK-FQEVSTJZSA-N
XLogP4.14
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide (CID 122653504) is 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide is O=C(N[C@H]1CCOC1)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)c[n+]([O-])c1.
What is the InChIKey of 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is WMFACUQHPBZUMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c27-26(28,29)19-4-1-3-17(12-19)11-18-13-21(15-31(34)14-18)32-9-7-22-23(5-2-6-24(22)32)25(33)30-20-8-10-35-16-20/h1-6,12-15,20H,7-11,16H2,(H,30,33)/t20-/m0/s1.
What are the key properties of 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide?
1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxido-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-N-[(3S)-oxolan-3-yl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122653504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).