5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one

C21H15F3N2O5 — CID 25064919

IUPAC5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one
SMILESCOc1ccc2c([n+]1[O-])C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIInChI=1S/C21H15F3N2O5/c1-29-17-9-7-15-18(26(17)28)20(11-30-15)13-4-2-3-5-14(13)25(19(20)27)10-12-6-8-16(31-12)21(22,23)24/h2-9H,10-11H2,1H3
InChIKeyQUTHCAKRJLQFCA-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.17
Rot. Bonds3

About 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one

5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one (PubChem CID 25064919) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one.

Molecular Properties

Compound Name5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one
PubChem CID25064919
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one
SMILESCOc1ccc2c([n+]1[O-])C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21
InChIInChI=1S/C21H15F3N2O5/c1-29-17-9-7-15-18(26(17)28)20(11-30-15)13-4-2-3-5-14(13)25(19(20)27)10-12-6-8-16(31-12)21(22,23)24/h2-9H,10-11H2,1H3
InChIKeyQUTHCAKRJLQFCA-UHFFFAOYSA-N
XLogP3.17
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1'((5-(trifluoromethyl)furan-2-yl)methyl)-2H-spiro[furo[3,2-b]pyridine-3,3'-indolin]-2'-one
CID 25064916
5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[2,3-c]pyridine-3,3'-indole]-2'-one
CID 25065529
1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
CID 76316660
5-methoxy-1'-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
CID 46833288
1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[1,3-dioxolo[4,5-b]furo[2,3-e]pyridine-5,3'-indol]-2'(1'H)-one
CID 24768598
4'-bromo-5-methoxy-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[3,2-b]pyridine-3,3'-indol]-2'(1'H)-one
CID 25064915
4'-(3-furyl)-5-methoxy-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[3,2-b]pyridine-3,3'-indol]-2'(1'H)-one
CID 25064917
5'-fluoro-5-methoxy-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[3,2-b]pyridine-3,3'-indol]-2'(1'H)-one
CID 25065118
4'-chloro-5-methoxy-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[3,2-b]pyridine-3,3'-indol]-2'(1'H)-one
CID 25065119
N-(2-fluorophenyl)-2-(5-methoxy-2'-oxospiro[furo[3,2-b]pyridine-3,3'-indol]-1'(2'H)-yl)acetamide
CID 25065330
5-pyridin-4-yl-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59263333
5-pyridin-3-yl-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59263459

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one?
The IUPAC name of 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one (CID 25064919) is 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one.
What is the SMILES notation for 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one?
The canonical SMILES for 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one is COc1ccc2c([n+]1[O-])C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2ccccc21.
What is the InChIKey of 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one?
The InChIKey is QUTHCAKRJLQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c1-29-17-9-7-15-18(26(17)28)20(11-30-15)13-4-2-3-5-14(13)25(19(20)27)10-12-6-8-16(31-12)21(22,23)24/h2-9H,10-11H2,1H3.
What are the key properties of 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one?
5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one has a molecular weight of 432.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxido-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridin-4-ium-3,3'-indole]-2'-one is sourced from PubChem (CID 25064919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).