4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C20H14BrF3N2O5 — CID 68708064

IUPAC4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCOc1ccc(O)c(C2(O)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3cccc(Br)c32)n1
InChIInChI=1S/C20H14BrF3N2O5/c1-30-15-8-6-13(27)17(25-15)19(29)16-11(21)3-2-4-12(16)26(18(19)28)9-10-5-7-14(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3
InChIKeyZTZHNRYHJGWKKU-UHFFFAOYSA-N
MW499.24 g/mol
LogP3.95
Rot. Bonds4

About 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 68708064) has the molecular formula C20H14BrF3N2O5 and a molecular weight of 499.24 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID68708064
Molecular FormulaC20H14BrF3N2O5
Molecular Weight499.24 g/mol
Exact Mass498.00
IUPAC Name4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCOc1ccc(O)c(C2(O)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3cccc(Br)c32)n1
InChIInChI=1S/C20H14BrF3N2O5/c1-30-15-8-6-13(27)17(25-15)19(29)16-11(21)3-2-4-12(16)26(18(19)28)9-10-5-7-14(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3
InChIKeyZTZHNRYHJGWKKU-UHFFFAOYSA-N
XLogP3.95
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.24
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 68708064) is 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is COc1ccc(O)c(C2(O)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3cccc(Br)c32)n1.
What is the InChIKey of 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is ZTZHNRYHJGWKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O5/c1-30-15-8-6-13(27)17(25-15)19(29)16-11(21)3-2-4-12(16)26(18(19)28)9-10-5-7-14(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3.
What are the key properties of 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 499.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 68708064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).