1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

C27H26F2N2O6 — CID 121254986

IUPAC1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(F)cc2OC)cc(OCCO)c1
InChIInChI=1S/C27H26F2N2O6/c1-34-17-9-16(10-18(11-17)37-7-6-32)31-26(19-5-4-15(28)8-24(19)35-2)27(33)21-14-30-23-13-25(36-3)22(29)12-20(21)23/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyAWMJPKSKOAIRHP-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.88
Rot. Bonds11

About 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (PubChem CID 121254986) has the molecular formula C27H26F2N2O6 and a molecular weight of 512.51 g/mol. Its IUPAC name is 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
PubChem CID121254986
Molecular FormulaC27H26F2N2O6
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC Name1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(F)cc2OC)cc(OCCO)c1
InChIInChI=1S/C27H26F2N2O6/c1-34-17-9-16(10-18(11-17)37-7-6-32)31-26(19-5-4-15(28)8-24(19)35-2)27(33)21-14-30-23-13-25(36-3)22(29)12-20(21)23/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyAWMJPKSKOAIRHP-UHFFFAOYSA-N
XLogP4.88
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
CID 145054291
2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121255142
(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-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
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-[4-fluoro-2-(hydroxymethyl)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 130313569
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 126698173
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
methyl 2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]acetate
CID 131964287

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The IUPAC name of 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (CID 121254986) is 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.
What is the SMILES notation for 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The canonical SMILES for 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is COc1cc(NC(C(=O)c2c[nH]c3cc(OC)c(F)cc23)c2ccc(F)cc2OC)cc(OCCO)c1.
What is the InChIKey of 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The InChIKey is AWMJPKSKOAIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O6/c1-34-17-9-16(10-18(11-17)37-7-6-32)31-26(19-5-4-15(28)8-24(19)35-2)27(33)21-14-30-23-13-25(36-3)22(29)12-20(21)23/h4-5,8-14,26,30-32H,6-7H2,1-3H3.
What are the key properties of 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone has a molecular weight of 512.51 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is sourced from PubChem (CID 121254986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).