1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide

C23H21F3N3O2+ — CID 145181564

IUPAC1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESCO[n+]1cc(Cc2cccc(C(F)(F)F)c2)cc(N2CCc3c(C(N)=O)cccc32)c1
InChIInChI=1S/C23H20F3N3O2/c1-31-28-13-16(10-15-4-2-5-17(11-15)23(24,25)26)12-18(14-28)29-9-8-19-20(22(27)30)6-3-7-21(19)29/h2-7,11-14H,8-10H2,1H3,(H-,27,30)/p+1
InChIKeyTVIBXTUJQVMSBH-UHFFFAOYSA-O
MW428.43 g/mol
LogP3.44
Rot. Bonds5

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

1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide (PubChem CID 145181564) has the molecular formula C23H21F3N3O2+ and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide
PubChem CID145181564
Molecular FormulaC23H21F3N3O2+
Molecular Weight428.43 g/mol
Exact Mass428.16
IUPAC Name1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESCO[n+]1cc(Cc2cccc(C(F)(F)F)c2)cc(N2CCc3c(C(N)=O)cccc32)c1
InChIInChI=1S/C23H20F3N3O2/c1-31-28-13-16(10-15-4-2-5-17(11-15)23(24,25)26)12-18(14-28)29-9-8-19-20(22(27)30)6-3-7-21(19)29/h2-7,11-14H,8-10H2,1H3,(H-,27,30)/p+1
InChIKeyTVIBXTUJQVMSBH-UHFFFAOYSA-O
XLogP3.44
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-4-carboxylate
CID 122476316
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
methyl 1-[6-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxylate
CID 122653431
1-[2-[(3,4,5-trifluorophenyl)methyl]-4-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 145181575
1-propanoyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole-4-carboxamide
CID 53159942
1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653688
1-[4-[(5-chloro-3-pyridinyl)methyl]-2-pyridinyl]-2,3-dihydroindole-4-carboxamide
CID 122653624
(4-carbamoylphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 8803312
2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzamide
CID 166100350
2-[4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]ethyl N-methylcarbamate
CID 70467171
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327
2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67079639

Frequently Asked Questions

What is the IUPAC name of 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide (CID 145181564) is 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide is CO[n+]1cc(Cc2cccc(C(F)(F)F)c2)cc(N2CCc3c(C(N)=O)cccc32)c1.
What is the InChIKey of 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is TVIBXTUJQVMSBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N3O2/c1-31-28-13-16(10-15-4-2-5-17(11-15)23(24,25)26)12-18(14-28)29-9-8-19-20(22(27)30)6-3-7-21(19)29/h2-7,11-14H,8-10H2,1H3,(H-,27,30)/p+1.
What are the key properties of 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide?
1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 428.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methoxy-5-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3-yl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 145181564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).