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

C47H32Cl2F6N2O4 — CID 159611204

IUPAC5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)19-14-18(25)8-7-16(19)12-15-6-9-21-17(13-15)10-11-29(21)22-5-3-2-4-20(22)24(26,27)28;24-17-7-6-15(18(13-17)22(29)30)11-14-5-8-20-16(12-14)9-10-28(20)21-4-2-1-3-19(21)23(25,26)27/h2-11,13-14H,12H2,1H3;1-10,12-13H,11H2,(H,29,30)
InChIKeyMMSDQMUNPRSQLF-UHFFFAOYSA-N
MW873.68 g/mol
LogP13.27
Rot. Bonds8

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

5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (PubChem CID 159611204) has the molecular formula C47H32Cl2F6N2O4 and a molecular weight of 873.68 g/mol. Its IUPAC name is 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
PubChem CID159611204
Molecular FormulaC47H32Cl2F6N2O4
Molecular Weight873.68 g/mol
Exact Mass872.16
IUPAC Name5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)19-14-18(25)8-7-16(19)12-15-6-9-21-17(13-15)10-11-29(21)22-5-3-2-4-20(22)24(26,27)28;24-17-7-6-15(18(13-17)22(29)30)11-14-5-8-20-16(12-14)9-10-28(20)21-4-2-1-3-19(21)23(25,26)27/h2-11,13-14H,12H2,1H3;1-10,12-13H,11H2,(H,29,30)
InChIKeyMMSDQMUNPRSQLF-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The IUPAC name of 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate (CID 159611204) is 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate.
What is the SMILES notation for 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The canonical SMILES for 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(ccn2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
The InChIKey is MMSDQMUNPRSQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO2.C23H15ClF3NO2/c1-31-23(30)19-14-18(25)8-7-16(19)12-15-6-9-21-17(13-15)10-11-29(21)22-5-3-2-4-20(22)24(26,27)28;24-17-7-6-15(18(13-17)22(29)30)11-14-5-8-20-16(12-14)9-10-28(20)21-4-2-1-3-19(21)23(25,26)27/h2-11,13-14H,12H2,1H3;1-10,12-13H,11H2,(H,29,30).
What are the key properties of 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate?
5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(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-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[2-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate is sourced from PubChem (CID 159611204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).