5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate

C51H40Cl2F6N2O6 — CID 158285835

IUPAC5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C26H21ClF3NO3.C25H19ClF3NO3/c1-33-25(32)23-14-21(27)7-6-19(23)11-17-5-8-24-20(12-17)9-10-31(24)15-18-3-2-4-22(13-18)34-16-26(28,29)30;26-20-6-5-18(22(13-20)24(31)32)10-16-4-7-23-19(11-16)8-9-30(23)14-17-2-1-3-21(12-17)33-15-25(27,28)29/h2-10,12-14H,11,15-16H2,1H3;1-9,11-13H,10,14-15H2,(H,31,32)
InChIKeyGKTQRJRSCZMVBP-UHFFFAOYSA-N
MW961.78 g/mol
LogP13.23
Rot. Bonds14

About 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate

5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate (PubChem CID 158285835) has the molecular formula C51H40Cl2F6N2O6 and a molecular weight of 961.78 g/mol. Its IUPAC name is 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
PubChem CID158285835
Molecular FormulaC51H40Cl2F6N2O6
Molecular Weight961.78 g/mol
Exact Mass960.22
IUPAC Name5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1
InChIInChI=1S/C26H21ClF3NO3.C25H19ClF3NO3/c1-33-25(32)23-14-21(27)7-6-19(23)11-17-5-8-24-20(12-17)9-10-31(24)15-18-3-2-4-22(13-18)34-16-26(28,29)30;26-20-6-5-18(22(13-20)24(31)32)10-16-4-7-23-19(11-16)8-9-30(23)14-17-2-1-3-21(12-17)33-15-25(27,28)29/h2-10,12-14H,11,15-16H2,1H3;1-9,11-13H,10,14-15H2,(H,31,32)
InChIKeyGKTQRJRSCZMVBP-UHFFFAOYSA-N
XLogP13.23
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.78
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate with MolForge

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Related Compounds

2-[[1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]indol-5-yl]oxymethyl]benzoic acid
CID 137657686
4-Chloro-2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
CID 164616515
2-[3-(3-Chlorophenyl)-1-(2-naphthalen-1-yloxyethyl)indol-4-yl]benzoic acid
CID 164618484
2-[1-(2-Naphthalen-1-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164623554
2-[1-(3-Naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164626883
2-[2-[1-[4-(4-Chlorophenyl)phenyl]-5-(4-fluorophenyl)indol-3-yl]ethoxy]benzoic acid
CID 172456227
2-[2-[1-[4-(2,6-Dichlorophenyl)phenyl]-5-(4-fluorophenyl)indol-3-yl]ethoxy]benzoic acid
CID 172467537
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-(indol-1-ylmethyl)phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378795
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378796
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methylindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378798
3-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(5-methoxyindol-1-yl)methyl]phenyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177378800
2-[1-Butyl-5-(4-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 68819339

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The IUPAC name of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate (CID 158285835) is 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2Cc2cccc(OCC(F)(F)F)c2)c1.
What is the InChIKey of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
The InChIKey is GKTQRJRSCZMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO3.C25H19ClF3NO3/c1-33-25(32)23-14-21(27)7-6-19(23)11-17-5-8-24-20(12-17)9-10-31(24)15-18-3-2-4-22(13-18)34-16-26(28,29)30;26-20-6-5-18(22(13-20)24(31)32)10-16-4-7-23-19(11-16)8-9-30(23)14-17-2-1-3-21(12-17)33-15-25(27,28)29/h2-10,12-14H,11,15-16H2,1H3;1-9,11-13H,10,14-15H2,(H,31,32).
What are the key properties of 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate?
5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate has a molecular weight of 961.78 g/mol, XLogP of 13.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 158285835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).