N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline

C27H26ClF3N2O5S — CID 145185590

IUPACN-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline
SMILESCOc1cc(NC(Cc2c[nH]c3c(C)cc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClF3N2O5S/c1-15-7-20(38-27(29,30)31)13-23-16(14-32-26(15)23)8-24(22-6-5-17(28)9-25(22)37-3)33-18-10-19(36-2)12-21(11-18)39(4,34)35/h5-7,9-14,24,32-33H,8H2,1-4H3
InChIKeyUTEIKJSPTGCGCY-UHFFFAOYSA-N
MW583.03 g/mol
LogP6.84
Rot. Bonds9

About N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline

N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline (PubChem CID 145185590) has the molecular formula C27H26ClF3N2O5S and a molecular weight of 583.03 g/mol. Its IUPAC name is N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline
PubChem CID145185590
Molecular FormulaC27H26ClF3N2O5S
Molecular Weight583.03 g/mol
Exact Mass582.12
IUPAC NameN-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline
SMILESCOc1cc(NC(Cc2c[nH]c3c(C)cc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClF3N2O5S/c1-15-7-20(38-27(29,30)31)13-23-16(14-32-26(15)23)8-24(22-6-5-17(28)9-25(22)37-3)33-18-10-19(36-2)12-21(11-18)39(4,34)35/h5-7,9-14,24,32-33H,8H2,1-4H3
InChIKeyUTEIKJSPTGCGCY-UHFFFAOYSA-N
XLogP6.84
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.03
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-methoxyphenyl)-1-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
CID 122697814
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
2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethanone
CID 126714606
2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 126698173
[1-(4-chloro-2-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105378015
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-1-[5-(hydroxymethyl)-6-methyl-2,3-dihydroindol-1-yl]-2-(3-methoxy-5-methylsulfonylanilino)ethanone;2-[4-chloro-2-(2-hydroxyethoxy)phenyl]-2-(3-methoxy-5-methylsulfonylanilino)-1-(6-methyl-2,3-dihydroindol-1-yl)ethanone;4-[5-chloro-2-[2-[5-(hydroxymethyl)-6-methyl-2,3-dihydroindol-1-yl]-1-(3-methoxy-5-methylsulfonylanilino)-2-oxoethyl]phenoxy]butanoic acid;4-[5-chloro-2-[1-(3-methoxy-5-methylsulfonylanilino)-2-(6-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]phenoxy]butanoic acid
CID 159007632
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
2-(4-chloro-2-methoxyphenyl)-2-[3-(3-hydroxyprop-1-ynyl)-5-methoxyanilino]-1-[6-(trifluoromethoxy)spiro[2H-indole-3,1'-cyclopropane]-1-yl]ethanone
CID 178030524
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline?
The IUPAC name of N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline (CID 145185590) is N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline.
What is the SMILES notation for N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline?
The canonical SMILES for N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline is COc1cc(NC(Cc2c[nH]c3c(C)cc(OC(F)(F)F)cc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline?
The InChIKey is UTEIKJSPTGCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O5S/c1-15-7-20(38-27(29,30)31)13-23-16(14-32-26(15)23)8-24(22-6-5-17(28)9-25(22)37-3)33-18-10-19(36-2)12-21(11-18)39(4,34)35/h5-7,9-14,24,32-33H,8H2,1-4H3.
What are the key properties of N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline?
N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline has a molecular weight of 583.03 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline is sourced from PubChem (CID 145185590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).