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

C21H14BrF3N2O4 — CID 25064915

IUPAC4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
SMILESCOc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c21
InChIInChI=1S/C21H14BrF3N2O4/c1-29-16-8-6-14-18(26-16)20(10-30-14)17-12(22)3-2-4-13(17)27(19(20)28)9-11-5-7-15(31-11)21(23,24)25/h2-8H,9-10H2,1H3
InChIKeyNVWFDLQVXIXCIE-UHFFFAOYSA-N
MW495.25 g/mol
LogP4.69
Rot. Bonds3

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

4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one (PubChem CID 25064915) has the molecular formula C21H14BrF3N2O4 and a molecular weight of 495.25 g/mol. Its IUPAC name is 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
PubChem CID25064915
Molecular FormulaC21H14BrF3N2O4
Molecular Weight495.25 g/mol
Exact Mass494.01
IUPAC Name4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
SMILESCOc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c21
InChIInChI=1S/C21H14BrF3N2O4/c1-29-16-8-6-14-18(26-16)20(10-30-14)17-12(22)3-2-4-13(17)27(19(20)28)9-11-5-7-15(31-11)21(23,24)25/h2-8H,9-10H2,1H3
InChIKeyNVWFDLQVXIXCIE-UHFFFAOYSA-N
XLogP4.69
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.25
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one?
The IUPAC name of 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one (CID 25064915) is 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one.
What is the SMILES notation for 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one?
The canonical SMILES for 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one is COc1ccc2c(n1)C1(CO2)C(=O)N(Cc2ccc(C(F)(F)F)o2)c2cccc(Br)c21.
What is the InChIKey of 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one?
The InChIKey is NVWFDLQVXIXCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O4/c1-29-16-8-6-14-18(26-16)20(10-30-14)17-12(22)3-2-4-13(17)27(19(20)28)9-11-5-7-15(31-11)21(23,24)25/h2-8H,9-10H2,1H3.
What are the key properties of 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one?
4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one has a molecular weight of 495.25 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one is sourced from PubChem (CID 25064915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).