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

C20H14ClF3N2O5 — CID 68710755

IUPAC1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one
SMILESCOc1ccc(O)c(C2(O)C(=O)N(Cc3cc(Cl)c(C(F)(F)F)o3)c3ccccc32)n1
InChIInChI=1S/C20H14ClF3N2O5/c1-30-15-7-6-14(27)16(25-15)19(29)11-4-2-3-5-13(11)26(18(19)28)9-10-8-12(21)17(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3
InChIKeyCLPXXMIGVFVRLS-UHFFFAOYSA-N
MW454.79 g/mol
LogP3.84
Rot. Bonds4

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

1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one (PubChem CID 68710755) has the molecular formula C20H14ClF3N2O5 and a molecular weight of 454.79 g/mol. Its IUPAC name is 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one.

Molecular Properties

Compound Name1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one
PubChem CID68710755
Molecular FormulaC20H14ClF3N2O5
Molecular Weight454.79 g/mol
Exact Mass454.05
IUPAC Name1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one
SMILESCOc1ccc(O)c(C2(O)C(=O)N(Cc3cc(Cl)c(C(F)(F)F)o3)c3ccccc32)n1
InChIInChI=1S/C20H14ClF3N2O5/c1-30-15-7-6-14(27)16(25-15)19(29)11-4-2-3-5-13(11)26(18(19)28)9-10-8-12(21)17(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3
InChIKeyCLPXXMIGVFVRLS-UHFFFAOYSA-N
XLogP3.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.79
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1'-[(5-chlorofuran-2-yl)methyl]-5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-indole]-2'-one
CID 76316660
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
3-hydroxy-3-[2-methoxy-5-(methoxymethoxy)pyridin-4-yl]-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68705432
3-(5-hydroxy-2-methoxypyridin-4-yl)-1-{[5-(trifluoromethyl)furan-2-yl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68706624
3-(6-hydroxy[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68707355
4-bromo-3-hydroxy-3-(3-hydroxy-6-methoxypyridin-2-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68708064
5-fluoro-3-(3-hydroxy-6-methoxypyridin-2-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68708836
4-chloro-3-(3-hydroxy-6-methoxypyridin-2-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68709163
5-fluoro-3-hydroxy-3-(3-hydroxy-6-methoxypyridin-2-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68709196
3-hydroxy-3-(6-hydroxy[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,3-dihydro-2H-indol-2-one
CID 68710369

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one?
The IUPAC name of 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one (CID 68710755) is 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one.
What is the SMILES notation for 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one?
The canonical SMILES for 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one is COc1ccc(O)c(C2(O)C(=O)N(Cc3cc(Cl)c(C(F)(F)F)o3)c3ccccc32)n1.
What is the InChIKey of 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one?
The InChIKey is CLPXXMIGVFVRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O5/c1-30-15-7-6-14(27)16(25-15)19(29)11-4-2-3-5-13(11)26(18(19)28)9-10-8-12(21)17(31-10)20(22,23)24/h2-8,27,29H,9H2,1H3.
What are the key properties of 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one?
1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one has a molecular weight of 454.79 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-5-(trifluoromethyl)furan-2-yl]methyl]-3-hydroxy-3-(3-hydroxy-6-methoxy-2-pyridinyl)indol-2-one is sourced from PubChem (CID 68710755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).