2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone

C27H26F2N2O6S — CID 126698173

IUPAC2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3c(F)cc(C)cc23)c2ccc(F)cc2OCCO)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26F2N2O6S/c1-15-8-21-22(14-30-25(21)23(29)9-15)27(33)26(20-5-4-16(28)10-24(20)37-7-6-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyHXWOZVZSTKCFNB-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.57
Rot. Bonds10

About 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone

2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone (PubChem CID 126698173) has the molecular formula C27H26F2N2O6S and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
PubChem CID126698173
Molecular FormulaC27H26F2N2O6S
Molecular Weight544.58 g/mol
Exact Mass544.15
IUPAC Name2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3c(F)cc(C)cc23)c2ccc(F)cc2OCCO)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26F2N2O6S/c1-15-8-21-22(14-30-25(21)23(29)9-15)27(33)26(20-5-4-16(28)10-24(20)37-7-6-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyHXWOZVZSTKCFNB-UHFFFAOYSA-N
XLogP4.57
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
CID 162018278
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-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121255142
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 122689697
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-[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)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
(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
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The IUPAC name of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone (CID 126698173) is 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone.
What is the SMILES notation for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The canonical SMILES for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone is COc1cc(NC(C(=O)c2c[nH]c3c(F)cc(C)cc23)c2ccc(F)cc2OCCO)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The InChIKey is HXWOZVZSTKCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O6S/c1-15-8-21-22(14-30-25(21)23(29)9-15)27(33)26(20-5-4-16(28)10-24(20)37-7-6-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35/h4-5,8-14,26,30-32H,6-7H2,1-3H3.
What are the key properties of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone has a molecular weight of 544.58 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone is sourced from PubChem (CID 126698173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).