2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone

C26H25ClN2O6S — CID 122689697

IUPAC2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)ccc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H25ClN2O6S/c1-33-17-6-8-20-22(14-28-23(20)13-17)26(30)25(21-7-5-15(27)9-24(21)35-3)29-16-10-18(34-2)12-19(11-16)36(4,31)32/h5-14,25,28-29H,1-4H3
InChIKeyAPSDVVXISMLRQN-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.29
Rot. Bonds9

About 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone

2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone (PubChem CID 122689697) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
PubChem CID122689697
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(OC)ccc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H25ClN2O6S/c1-33-17-6-8-20-22(14-28-23(20)13-17)26(30)25(21-7-5-15(27)9-24(21)35-3)29-16-10-18(34-2)12-19(11-16)36(4,31)32/h5-14,25,28-29H,1-4H3
InChIKeyAPSDVVXISMLRQN-UHFFFAOYSA-N
XLogP5.29
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-2-methoxyphenyl)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357
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-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
CID 162018278
2-bromo-2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)ethanone
CID 121265469
(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-fluoro-2-(2-hydroxyethoxy)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone
CID 126698173
2-[3-[[2-(6-fluoro-1H-indol-3-yl)-1-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethyloxidanium
CID 146953853
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-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
N-[1-(4-chloro-2-methoxyphenyl)-2-[7-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3-methoxy-5-methylsulfonylaniline
CID 145185590
2-[3-[[1-(4-fluoro-2-methoxyphenyl)-2-(6-methoxy-5-methyl-1H-indol-3-yl)-2-oxoethyl]amino]-5-methoxyphenoxy]ethanolate
CID 145054291

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone (CID 122689697) is 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone is COc1cc(NC(C(=O)c2c[nH]c3cc(OC)ccc23)c2ccc(Cl)cc2OC)cc(S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
The InChIKey is APSDVVXISMLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6S/c1-33-17-6-8-20-22(14-28-23(20)13-17)26(30)25(21-7-5-15(27)9-24(21)35-3)29-16-10-18(34-2)12-19(11-16)36(4,31)32/h5-14,25,28-29H,1-4H3.
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone?
2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone has a molecular weight of 529.01 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-1-(6-methoxy-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone is sourced from PubChem (CID 122689697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).