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

C31H19F3N2O5 — CID 59263379

IUPAC4'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(-c3cnc4ccccc4c3)c2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C31H19F3N2O5/c32-31(33,34)27-9-8-19(41-27)14-36-23-7-3-5-20(18-10-17-4-1-2-6-22(17)35-13-18)28(23)30(29(36)37)15-38-24-12-26-25(11-21(24)30)39-16-40-26/h1-13H,14-16H2
InChIKeyVMXCZTIPLYHBSN-UHFFFAOYSA-N
MW556.50 g/mol
LogP6.47
Rot. Bonds3

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

4'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (PubChem CID 59263379) has the molecular formula C31H19F3N2O5 and a molecular weight of 556.50 g/mol. Its IUPAC name is 4'-quinolin-3-yl-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'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
PubChem CID59263379
Molecular FormulaC31H19F3N2O5
Molecular Weight556.50 g/mol
Exact Mass556.12
IUPAC Name4'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(-c3cnc4ccccc4c3)c2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C31H19F3N2O5/c32-31(33,34)27-9-8-19(41-27)14-36-23-7-3-5-20(18-10-17-4-1-2-6-22(17)35-13-18)28(23)30(29(36)37)15-38-24-12-26-25(11-21(24)30)39-16-40-26/h1-13H,14-16H2
InChIKeyVMXCZTIPLYHBSN-UHFFFAOYSA-N
XLogP6.47
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4'-quinolin-3-yl-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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Frequently Asked Questions

What is the IUPAC name of 4'-quinolin-3-yl-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'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one (CID 59263379) is 4'-quinolin-3-yl-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'-quinolin-3-yl-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'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2cccc(-c3cnc4ccccc4c3)c2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 4'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
The InChIKey is VMXCZTIPLYHBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3N2O5/c32-31(33,34)27-9-8-19(41-27)14-36-23-7-3-5-20(18-10-17-4-1-2-6-22(17)35-13-18)28(23)30(29(36)37)15-38-24-12-26-25(11-21(24)30)39-16-40-26/h1-13H,14-16H2.
What are the key properties of 4'-quinolin-3-yl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one?
4'-quinolin-3-yl-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 556.50 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-quinolin-3-yl-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 59263379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).