2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

C27H26ClFN2O4 — CID 146712155

IUPAC2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(F)c(C)cc23)c2ccc(Cl)cc2C)cc(OCCO)c1
InChIInChI=1S/C27H26ClFN2O4/c1-15-8-17(28)4-5-21(15)26(31-18-10-19(34-3)12-20(11-18)35-7-6-32)27(33)23-14-30-25-13-24(29)16(2)9-22(23)25/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyRBZFJBMCPIZIRF-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.99
Rot. Bonds9

About 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone

2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (PubChem CID 146712155) has the molecular formula C27H26ClFN2O4 and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
PubChem CID146712155
Molecular FormulaC27H26ClFN2O4
Molecular Weight496.97 g/mol
Exact Mass496.16
IUPAC Name2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
SMILESCOc1cc(NC(C(=O)c2c[nH]c3cc(F)c(C)cc23)c2ccc(Cl)cc2C)cc(OCCO)c1
InChIInChI=1S/C27H26ClFN2O4/c1-15-8-17(28)4-5-21(15)26(31-18-10-19(34-3)12-20(11-18)35-7-6-32)27(33)23-14-30-25-13-24(29)16(2)9-22(23)25/h4-5,8-14,26,30-32H,6-7H2,1-3H3
InChIKeyRBZFJBMCPIZIRF-UHFFFAOYSA-N
XLogP5.99
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-2-methoxyphenyl)-1-(5-fluoro-7-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121255142
1-(5-fluoro-6-methoxy-1H-indol-3-yl)-2-(4-fluoro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 121254986
(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-(6-chloro-1H-indol-3-yl)-2-(4-chloro-2-methoxyphenyl)-2-(3-ethoxy-5-methoxyanilino)ethanone
CID 145054302
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-fluoro-2-(hydroxymethyl)phenyl]-1-(7-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 130313569
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-(2-hydroxyethoxy)phenyl]-1-(6-fluoro-7-methyl-1H-indol-3-yl)-2-(3-methoxy-5-methylsulfonylanilino)ethanone;methane
CID 162018278
2-(4-chloro-2-methylphenyl)-2-(3-methoxy-5-methylsulfinylanilino)-1-[5-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 167060775
methyl 2-(4-chloro-2-methoxyphenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]acetate
CID 131964287
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-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone (CID 146712155) is 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is COc1cc(NC(C(=O)c2c[nH]c3cc(F)c(C)cc23)c2ccc(Cl)cc2C)cc(OCCO)c1.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
The InChIKey is RBZFJBMCPIZIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O4/c1-15-8-17(28)4-5-21(15)26(31-18-10-19(34-3)12-20(11-18)35-7-6-32)27(33)23-14-30-25-13-24(29)16(2)9-22(23)25/h4-5,8-14,26,30-32H,6-7H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone?
2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone has a molecular weight of 496.97 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-1-(6-fluoro-5-methyl-1H-indol-3-yl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone is sourced from PubChem (CID 146712155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).