2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

C27H26ClFN2O5 — CID 121255142

IUPAC2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3c(C)cc(F)cc23)c2ccc(Cl)cc2OC)cc(OCCO)c1
InChIInChI=1S/C27H26ClFN2O5/c1-15-8-17(29)10-22-23(14-30-25(15)22)27(33)26(21-5-4-16(28)9-24(21)35-3)31-18-11-19(34-2)13-20(12-18)36-7-6-32/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyLZCUVDKSAAVITE-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.69
Rot. Bonds10

About 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (PubChem CID 121255142) has the molecular formula C27H26ClFN2O5 and a molecular weight of 512.97 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
PubChem CID121255142
Molecular FormulaC27H26ClFN2O5
Molecular Weight512.97 g/mol
Exact Mass512.15
IUPAC Name2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3c(C)cc(F)cc23)c2ccc(Cl)cc2OC)cc(OCCO)c1
InChIInChI=1S/C27H26ClFN2O5/c1-15-8-17(29)10-22-23(14-30-25(15)22)27(33)26(21-5-4-16(28)9-24(21)35-3)31-18-11-19(34-2)13-20(12-18)36-7-6-32/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyLZCUVDKSAAVITE-UHFFFAOYSA-N
XLogP5.69
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 146712155
(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
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
1-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
methyl 2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]acetate
CID 131964287
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-[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-methylphenyl)-1-(3,7-dihydro-2H-furo[3,2-f]indol-5-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 158865273
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)-2-(3-ethylsulfonyl-5-methoxyanilino)-1-(5-fluoro-6-methoxy-1H-indol-3-yl)ethanone
CID 155082357

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The IUPAC name of 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (CID 121255142) is 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The canonical SMILES for 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is COc1cc(NC(C(=O)c2c[nH]c3c(C)cc(F)cc23)c2ccc(Cl)cc2OC)cc(OCCO)c1.
What is the InChIKey of 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The InChIKey is LZCUVDKSAAVITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O5/c1-15-8-17(29)10-22-23(14-30-25(15)22)27(33)26(21-5-4-16(28)9-24(21)35-3)31-18-11-19(34-2)13-20(12-18)36-7-6-32/h4-5,8-14,26,30-32H,6-7H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone has a molecular weight of 512.97 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is sourced from PubChem (CID 121255142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).