2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane

C28H30ClFN2O6S — CID 162018278

IUPAC2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
SMILESC.COc1cc(NC(C(=O)c2c[nH]c3c(C)c(F)ccc23)c2ccc(Cl)cc2OCCO)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClFN2O6S.CH4/c1-15-23(29)7-6-20-22(14-30-25(15)20)27(33)26(21-5-4-16(28)10-24(21)37-9-8-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35;/h4-7,10-14,26,30-32H,8-9H2,1-3H3;1H4
InChIKeyYUKGQZKJYOUURY-UHFFFAOYSA-N
MW577.07 g/mol
LogP5.72
Rot. Bonds10

About 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane

2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane (PubChem CID 162018278) has the molecular formula C28H30ClFN2O6S and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane.

Molecular Properties

Compound Name2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
PubChem CID162018278
Molecular FormulaC28H30ClFN2O6S
Molecular Weight577.07 g/mol
Exact Mass576.15
IUPAC Name2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
SMILESC.COc1cc(NC(C(=O)c2c[nH]c3c(C)c(F)ccc23)c2ccc(Cl)cc2OCCO)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClFN2O6S.CH4/c1-15-23(29)7-6-20-22(14-30-25(15)20)27(33)26(21-5-4-16(28)10-24(21)37-9-8-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35;/h4-7,10-14,26,30-32H,8-9H2,1-3H3;1H4
InChIKeyYUKGQZKJYOUURY-UHFFFAOYSA-N
XLogP5.72
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 122689697
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)-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-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
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-fluoro-2-(hydroxymethyl)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 130313569
methyl 2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]acetate
CID 131964287
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
2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane?
The IUPAC name of 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) is 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane.
What is the SMILES notation for 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane?
The canonical SMILES for 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane is C.COc1cc(NC(C(=O)c2c[nH]c3c(C)c(F)ccc23)c2ccc(Cl)cc2OCCO)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane?
The InChIKey is YUKGQZKJYOUURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O6S.CH4/c1-15-23(29)7-6-20-22(14-30-25(15)20)27(33)26(21-5-4-16(28)10-24(21)37-9-8-32)31-17-11-18(36-2)13-19(12-17)38(3,34)35;/h4-7,10-14,26,30-32H,8-9H2,1-3H3;1H4.
What are the key properties of 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane?
2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane has a molecular weight of 577.07 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane is sourced from PubChem (CID 162018278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).