2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate

C28H28FN2O6- — CID 145054291

IUPAC2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(F)cc2OC)cc(OCC[O-])c1
InChIInChI=1S/C28H28FN2O6/c1-16-9-22-23(15-30-24(22)14-25(16)35-3)28(33)27(21-6-5-17(29)10-26(21)36-4)31-18-11-19(34-2)13-20(12-18)37-8-7-32/h5-6,9-15,27,30-31H,7-8H2,1-4H3/q-1
InChIKeyLKYHNJJKUOLFIH-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.42
Rot. Bonds11

About 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate

2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate (PubChem CID 145054291) has the molecular formula C28H28FN2O6- and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate.

Molecular Properties

Compound Name2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
PubChem CID145054291
Molecular FormulaC28H28FN2O6-
Molecular Weight507.54 g/mol
Exact Mass507.19
IUPAC Name2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(F)cc2OC)cc(OCC[O-])c1
InChIInChI=1S/C28H28FN2O6/c1-16-9-22-23(15-30-24(22)14-25(16)35-3)28(33)27(21-6-5-17(29)10-26(21)36-4)31-18-11-19(34-2)13-20(12-18)37-8-7-32/h5-6,9-15,27,30-31H,7-8H2,1-4H3/q-1
InChIKeyLKYHNJJKUOLFIH-UHFFFAOYSA-N
XLogP4.42
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853
2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121255142
2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-(6-methoxy-5-methyl-1H-indol-3-yl)ethanone
CID 121254987
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
(2R)-2-(4-chloro-2-methoxyphenyl)-1-(4-fluoro-6-methoxy-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 175717039
2-(3-amino-5-methoxyphenoxy)ethanol;2-bromo-2-(4-fluoro-2-methoxyphenyl)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone;2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 158327208
2-bromo-1-(6-ethoxy-5-methyl-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131964288
2-[4-fluoro-2-(hydroxymethyl)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 130313569
2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
2-(4-chloro-2-methylphenyl)-1-(3,7-dihydro-2H-furo[3,2-f]indol-5-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 158865273

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate?
The IUPAC name of 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate (CID 145054291) is 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate.
What is the SMILES notation for 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate?
The canonical SMILES for 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate is COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(C)cc23)c2ccc(F)cc2OC)cc(OCC[O-])c1.
What is the InChIKey of 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate?
The InChIKey is LKYHNJJKUOLFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN2O6/c1-16-9-22-23(15-30-24(22)14-25(16)35-3)28(33)27(21-6-5-17(29)10-26(21)36-4)31-18-11-19(34-2)13-20(12-18)37-8-7-32/h5-6,9-15,27,30-31H,7-8H2,1-4H3/q-1.
What are the key properties of 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate?
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate has a molecular weight of 507.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate is sourced from PubChem (CID 145054291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).