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

C40H37ClN2O6S2 — CID 10197239

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCOc1ccccc1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37ClN2O6S2/c1-48-37-14-8-9-15-38(37)50-27-51(46,47)42-24-22-36-33(23-25-49-32-19-16-30(17-20-32)40(44)45)34-26-31(41)18-21-35(34)43(36)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45)
InChIKeyPHRWAMXWCZUJRI-UHFFFAOYSA-N
MW741.33 g/mol
LogP8.47
Rot. Bonds16

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10197239) has the molecular formula C40H37ClN2O6S2 and a molecular weight of 741.33 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID10197239
Molecular FormulaC40H37ClN2O6S2
Molecular Weight741.33 g/mol
Exact Mass740.18
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCOc1ccccc1SCS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37ClN2O6S2/c1-48-37-14-8-9-15-38(37)50-27-51(46,47)42-24-22-36-33(23-25-49-32-19-16-30(17-20-32)40(44)45)34-26-31(41)18-21-35(34)43(36)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45)
InChIKeyPHRWAMXWCZUJRI-UHFFFAOYSA-N
XLogP8.47
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.33
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10197239) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is COc1ccccc1SCS(=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-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is PHRWAMXWCZUJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN2O6S2/c1-48-37-14-8-9-15-38(37)50-27-51(46,47)42-24-22-36-33(23-25-49-32-19-16-30(17-20-32)40(44)45)34-26-31(41)18-21-35(34)43(36)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-21,26,39,42H,22-25,27H2,1H3,(H,44,45).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 741.33 g/mol, XLogP of 8.47, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methoxyphenyl)sulfanylmethylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).