4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

C28H19F3N2O6 — CID 11998074

IUPAC4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCOc1ccc(-c2cccc3c2C2(COc4cc5c(cc42)OCO5)C(=O)N3Cc2ccc(C(F)(F)F)o2)cn1
InChIInChI=1S/C28H19F3N2O6/c1-35-24-8-5-15(11-32-24)17-3-2-4-19-25(17)27(13-36-20-10-22-21(9-18(20)27)37-14-38-22)26(34)33(19)12-16-6-7-23(39-16)28(29,30)31/h2-11H,12-14H2,1H3
InChIKeyKEGZAIRYUXEJLU-UHFFFAOYSA-N
MW536.46 g/mol
LogP5.32
Rot. Bonds4

About 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one

4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 11998074) has the molecular formula C28H19F3N2O6 and a molecular weight of 536.46 g/mol. Its IUPAC name is 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID11998074
Molecular FormulaC28H19F3N2O6
Molecular Weight536.46 g/mol
Exact Mass536.12
IUPAC Name4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESCOc1ccc(-c2cccc3c2C2(COc4cc5c(cc42)OCO5)C(=O)N3Cc2ccc(C(F)(F)F)o2)cn1
InChIInChI=1S/C28H19F3N2O6/c1-35-24-8-5-15(11-32-24)17-3-2-4-19-25(17)27(13-36-20-10-22-21(9-18(20)27)37-14-38-22)26(34)33(19)12-16-6-7-23(39-16)28(29,30)31/h2-11H,12-14H2,1H3
InChIKeyKEGZAIRYUXEJLU-UHFFFAOYSA-N
XLogP5.32
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one with MolForge

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Related Compounds

Funapide
CID 49836093
(7S)-1 inverted exclamation marka-{[5-(trifluoromethyl)furan-2-yl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3 inverted exclamation marka-indol]-2 inverted exclamation marka(1 inverted exclamation markaH)-one
CID 51357549
1'-{[3-(trifluoromethyl)pyridin-2-yl]methyl}-2,3-dihydrospiro[furo[2,3-g][1,4]benzodioxine-8,3'-indol]-2'(1'H)-one
CID 51352119
US9260446, (II-S)
CID 51352120
(R)-Funapide
CID 58224170
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 25226847
(8R)-1'-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine-8,3'-indole]-2'-one
CID 51352121
4'-(trifluoromethyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 58468034
5-pyridin-4-yl-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[1-benzofuran-3,3'-indol]-2'(1'H)-one
CID 59263333
4'-quinolin-3-yl-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3'-indol]-2'(1'H)-one
CID 59263379
4'-methoxy-1'{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3'-indol]-2'(1'H)-one
CID 59263397
1'-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263426

Frequently Asked Questions

What is the IUPAC name of 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The IUPAC name of 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 11998074) is 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one.
What is the SMILES notation for 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The canonical SMILES for 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is COc1ccc(-c2cccc3c2C2(COc4cc5c(cc42)OCO5)C(=O)N3Cc2ccc(C(F)(F)F)o2)cn1.
What is the InChIKey of 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is KEGZAIRYUXEJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O6/c1-35-24-8-5-15(11-32-24)17-3-2-4-19-25(17)27(13-36-20-10-22-21(9-18(20)27)37-14-38-22)26(34)33(19)12-16-6-7-23(39-16)28(29,30)31/h2-11H,12-14H2,1H3.
What are the key properties of 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one has a molecular weight of 536.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(6-methoxy-3-pyridinyl)-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is sourced from PubChem (CID 11998074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).