4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C41H39ClN2O5S2 — CID 10129556

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1cccc(C)c1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39ClN2O5S2/c1-28-10-9-11-29(2)40(28)50-27-51(47,48)43-24-22-38-35(23-25-49-34-19-16-32(17-20-34)41(45)46)36-26-33(42)18-21-37(36)44(38)39(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-21,26,39,43H,22-25,27H2,1-2H3,(H,45,46)
InChIKeyDYZDNNFGIJSBDC-UHFFFAOYSA-N
MW739.36 g/mol
LogP9.08
Rot. Bonds15

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10129556) has the molecular formula C41H39ClN2O5S2 and a molecular weight of 739.36 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10129556
Molecular FormulaC41H39ClN2O5S2
Molecular Weight739.36 g/mol
Exact Mass738.20
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1cccc(C)c1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39ClN2O5S2/c1-28-10-9-11-29(2)40(28)50-27-51(47,48)43-24-22-38-35(23-25-49-34-19-16-32(17-20-34)41(45)46)36-26-33(42)18-21-37(36)44(38)39(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-21,26,39,43H,22-25,27H2,1-2H3,(H,45,46)
InChIKeyDYZDNNFGIJSBDC-UHFFFAOYSA-N
XLogP9.08
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.36
LogP ≤ 59.08
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-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10129556) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is Cc1cccc(C)c1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is DYZDNNFGIJSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN2O5S2/c1-28-10-9-11-29(2)40(28)50-27-51(47,48)43-24-22-38-35(23-25-49-34-19-16-32(17-20-34)41(45)46)36-26-33(42)18-21-37(36)44(38)39(30-12-5-3-6-13-30)31-14-7-4-8-15-31/h3-21,26,39,43H,22-25,27H2,1-2H3,(H,45,46).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 739.36 g/mol, XLogP of 9.08, 15 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-[(2,6-dimethylphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10129556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).