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

C47H32Cl2F6N2O4 — CID 160761951

IUPAC5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)21-14-19(25)7-6-16(21)11-15-5-8-22-17(12-15)9-10-29(22)20-4-2-3-18(13-20)24(26,27)28;24-18-6-5-15(20(13-18)22(29)30)10-14-4-7-21-16(11-14)8-9-28(21)19-3-1-2-17(12-19)23(25,26)27/h2-10,12-14H,11H2,1H3;1-9,11-13H,10H2,(H,29,30)
InChIKeyRYEJUAMLAGRGOT-UHFFFAOYSA-N
MW873.68 g/mol
LogP13.27
Rot. Bonds8

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

5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (PubChem CID 160761951) has the molecular formula C47H32Cl2F6N2O4 and a molecular weight of 873.68 g/mol. Its IUPAC name is 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
PubChem CID160761951
Molecular FormulaC47H32Cl2F6N2O4
Molecular Weight873.68 g/mol
Exact Mass872.16
IUPAC Name5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)21-14-19(25)7-6-16(21)11-15-5-8-22-17(12-15)9-10-29(22)20-4-2-3-18(13-20)24(26,27)28;24-18-6-5-15(20(13-18)22(29)30)10-14-4-7-21-16(11-14)8-9-28(21)19-3-1-2-17(12-19)23(25,26)27/h2-10,12-14H,11H2,1H3;1-9,11-13H,10H2,(H,29,30)
InChIKeyRYEJUAMLAGRGOT-UHFFFAOYSA-N
XLogP13.27
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.68
LogP ≤ 513.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
2-[3-(3-Chlorophenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164619050
CID 146000747
CID 146000747
3-[[6-[1-[[3-(Trifluoromethoxycarbonyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998762
1-[2-[1-[(2,4-Dichlorophenyl)methyl]indol-3-yl]ethyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 172466120
methyl 1-[[4-chloro-2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]methyl]indole-4-carboxylate
CID 89437024
1-[[5-Chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]phenyl]methyl]indole-4-carboxylic acid
CID 89437037
1-[[5-Chloro-2-[2-(4-chlorophenyl)-1-fluoroethyl]phenyl]methyl]indole-4-carboxylic acid
CID 89437038
1-(2-chloro-6-(trifluoromethyl)benzoyl)-3-(2-fluoro-4-(methoxycarbonyl)phenyl)-1H-indole-6-carboxylic acid
CID 90042501
Methyl 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]indol-1-yl]benzoate
CID 132017265

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The IUPAC name of 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (CID 160761951) is 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The InChIKey is RYEJUAMLAGRGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)21-14-19(25)7-6-16(21)11-15-5-8-22-17(12-15)9-10-29(22)20-4-2-3-18(13-20)24(26,27)28;24-18-6-5-15(20(13-18)22(29)30)10-14-4-7-21-16(11-14)8-9-28(21)19-3-1-2-17(12-19)23(25,26)27/h2-10,12-14H,11H2,1H3;1-9,11-13H,10H2,(H,29,30).
What are the key properties of 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate has a molecular weight of 873.68 g/mol, XLogP of 13.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 160761951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).