4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C40H34ClN3O5S — CID 10129490

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESN#Cc1cccc(CS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H34ClN3O5S/c41-33-16-19-37-36(25-33)35(21-23-49-34-17-14-32(15-18-34)40(45)46)38(20-22-43-50(47,48)27-29-9-7-8-28(24-29)26-42)44(37)39(30-10-3-1-4-11-30)31-12-5-2-6-13-31/h1-19,24-25,39,43H,20-23,27H2,(H,45,46)
InChIKeyGITMCFDBUQMCIR-UHFFFAOYSA-N
MW704.25 g/mol
LogP7.79
Rot. Bonds14

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10129490) has the molecular formula C40H34ClN3O5S and a molecular weight of 704.25 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10129490
Molecular FormulaC40H34ClN3O5S
Molecular Weight704.25 g/mol
Exact Mass703.19
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESN#Cc1cccc(CS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H34ClN3O5S/c41-33-16-19-37-36(25-33)35(21-23-49-34-17-14-32(15-18-34)40(45)46)38(20-22-43-50(47,48)27-29-9-7-8-28(24-29)26-42)44(37)39(30-10-3-1-4-11-30)31-12-5-2-6-13-31/h1-19,24-25,39,43H,20-23,27H2,(H,45,46)
InChIKeyGITMCFDBUQMCIR-UHFFFAOYSA-N
XLogP7.79
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10129490) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is N#Cc1cccc(CS(=O)(=O)NCCc2c(CCOc3ccc(C(=O)O)cc3)c3cc(Cl)ccc3n2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is GITMCFDBUQMCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34ClN3O5S/c41-33-16-19-37-36(25-33)35(21-23-49-34-17-14-32(15-18-34)40(45)46)38(20-22-43-50(47,48)27-29-9-7-8-28(24-29)26-42)44(37)39(30-10-3-1-4-11-30)31-12-5-2-6-13-31/h1-19,24-25,39,43H,20-23,27H2,(H,45,46).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 704.25 g/mol, XLogP of 7.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-cyanophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).