4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

C41H36ClF3N2O4S — CID 11721842

IUPAC4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)
InChIKeyNHHBNHIPCSPSHQ-UHFFFAOYSA-N
MW745.26 g/mol
LogP9.49
Rot. Bonds14

About 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 11721842) has the molecular formula C41H36ClF3N2O4S and a molecular weight of 745.26 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
PubChem CID11721842
Molecular FormulaC41H36ClF3N2O4S
Molecular Weight745.26 g/mol
Exact Mass744.20
IUPAC Name4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49)
InChIKeyNHHBNHIPCSPSHQ-UHFFFAOYSA-N
XLogP9.49
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.26
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (CID 11721842) is 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The InChIKey is NHHBNHIPCSPSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClF3N2O4S/c42-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(48)49)38(47(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30)24-25-46-52(50,51)27-32-15-7-8-17-36(32)41(43,44)45/h1-8,11-15,17-23,26,39,46H,9-10,16,24-25,27H2,(H,48,49).
What are the key properties of 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 745.26 g/mol, XLogP of 9.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-5-chloro-2-[2-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 11721842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).