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

C51H44Cl2F2N2O6 — CID 90419485

IUPAC5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1.CCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C26H23ClFNO3.C25H21ClFNO3/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;1-3-31-18-6-7-19(23(27)12-18)21-11-16-10-17(28-24(16)13-22(21)26)8-15-5-4-14(2)20(9-15)25(29)30/h5-8,10-14,29H,4,9H2,1-3H3;4-7,9-13,28H,3,8H2,1-2H3,(H,29,30)
InChIKeyKKGULEBSIUJKBM-UHFFFAOYSA-N
MW889.82 g/mol
LogP13.34
Rot. Bonds12

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

5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (PubChem CID 90419485) has the molecular formula C51H44Cl2F2N2O6 and a molecular weight of 889.82 g/mol. Its IUPAC name is 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.

Molecular Properties

Compound Name5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
PubChem CID90419485
Molecular FormulaC51H44Cl2F2N2O6
Molecular Weight889.82 g/mol
Exact Mass888.25
IUPAC Name5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate
SMILESCCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1.CCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C26H23ClFNO3.C25H21ClFNO3/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;1-3-31-18-6-7-19(23(27)12-18)21-11-16-10-17(28-24(16)13-22(21)26)8-15-5-4-14(2)20(9-15)25(29)30/h5-8,10-14,29H,4,9H2,1-3H3;4-7,9-13,28H,3,8H2,1-2H3,(H,29,30)
InChIKeyKKGULEBSIUJKBM-UHFFFAOYSA-N
XLogP13.34
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.82
LogP ≤ 513.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The IUPAC name of 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate (CID 90419485) is 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate.
What is the SMILES notation for 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The canonical SMILES for 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is CCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1.CCOc1ccc(-c2cc3cc(Cc4ccc(C)c(C(=O)OC)c4)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
The InChIKey is KKGULEBSIUJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO3.C25H21ClFNO3/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;1-3-31-18-6-7-19(23(27)12-18)21-11-16-10-17(28-24(16)13-22(21)26)8-15-5-4-14(2)20(9-15)25(29)30/h5-8,10-14,29H,4,9H2,1-3H3;4-7,9-13,28H,3,8H2,1-2H3,(H,29,30).
What are the key properties of 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate?
5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate has a molecular weight of 889.82 g/mol, XLogP of 13.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoic acid;methyl 5-[[6-chloro-5-(4-ethoxy-2-fluorophenyl)-1H-indol-2-yl]methyl]-2-methylbenzoate is sourced from PubChem (CID 90419485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).