methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate

C50H42Cl2F2N2O6 — CID 90419421

IUPACmethyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1.COC(=O)c1cc(Cc2cc3cc(-c4ccc(O)cc4F)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C26H23ClFNO3.C24H19ClFNO3/c1-4-32-19-7-8-20(24(28)13-19)22-12-17-11-18(29-25(17)14-23(22)27)9-16-6-5-15(2)21(10-16)26(30)31-3;1-13-3-4-14(8-19(13)24(29)30-2)7-16-9-15-10-20(21(25)12-23(15)27-16)18-6-5-17(28)11-22(18)26/h5-8,10-14,29H,4,9H2,1-3H3;3-6,8-12,27-28H,7H2,1-2H3
InChIKeyNCRODXJCNOFHEC-UHFFFAOYSA-N
MW875.80 g/mol
LogP12.73
Rot. Bonds10

About methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate

methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (PubChem CID 90419421) has the molecular formula C50H42Cl2F2N2O6 and a molecular weight of 875.80 g/mol. Its IUPAC name is methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
PubChem CID90419421
Molecular FormulaC50H42Cl2F2N2O6
Molecular Weight875.80 g/mol
Exact Mass874.24
IUPAC Namemethyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1.COC(=O)c1cc(Cc2cc3cc(-c4ccc(O)cc4F)c(Cl)cc3[nH]2)ccc1C
InChIInChI=1S/C26H23ClFNO3.C24H19ClFNO3/c1-4-32-19-7-8-20(24(28)13-19)22-12-17-11-18(29-25(17)14-23(22)27)9-16-6-5-15(2)21(10-16)26(30)31-3;1-13-3-4-14(8-19(13)24(29)30-2)7-16-9-15-10-20(21(25)12-23(15)27-16)18-6-5-17(28)11-22(18)26/h5-8,10-14,29H,4,9H2,1-3H3;3-6,8-12,27-28H,7H2,1-2H3
InChIKeyNCRODXJCNOFHEC-UHFFFAOYSA-N
XLogP12.73
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.80
LogP ≤ 512.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (CID 90419421) is methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is CCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1.COC(=O)c1cc(Cc2cc3cc(-c4ccc(O)cc4F)c(Cl)cc3[nH]2)ccc1C.
What is the InChIKey of methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The InChIKey is NCRODXJCNOFHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO3.C24H19ClFNO3/c1-4-32-19-7-8-20(24(28)13-19)22-12-17-11-18(29-25(17)14-23(22)27)9-16-6-5-15(2)21(10-16)26(30)31-3;1-13-3-4-14(8-19(13)24(29)30-2)7-16-9-15-10-20(21(25)12-23(15)27-16)18-6-5-17(28)11-22(18)26/h5-8,10-14,29H,4,9H2,1-3H3;3-6,8-12,27-28H,7H2,1-2H3.
What are the key properties of methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate has a molecular weight of 875.80 g/mol, XLogP of 12.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate;methyl 5-[[6-chloro-5-(2-fluoro-4-hydroxyphenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is sourced from PubChem (CID 90419421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).