4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C118H104Br2Cl3N7O18S3 — CID 158526947

IUPAC4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3c(Br)cccc3Br)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3O)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H36ClN3O7S.C39H33Br2ClN2O5S.C39H35ClN2O6S/c1-27-9-8-14-38(44(47)48)35(27)26-52(49,50)42-23-21-37-33(22-24-51-32-18-15-30(16-19-32)40(45)46)34-25-31(41)17-20-36(34)43(37)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29;40-34-12-7-13-35(41)33(34)25-50(47,48)43-22-20-37-31(21-23-49-30-17-14-28(15-18-30)39(45)46)32-24-29(42)16-19-36(32)44(37)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27;40-31-17-20-35-34(25-31)33(22-24-48-32-18-15-29(16-19-32)39(44)45)36(21-23-41-49(46,47)26-30-13-7-8-14-37(30)43)42(35)38(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h2-20,25,39,42H,21-24,26H2,1H3,(H,45,46);1-19,24,38,43H,20-23,25H2,(H,45,46);1-20,25,38,41,43H,21-24,26H2,(H,44,45)
InChIKeyPFLJJSPKCRMOES-UHFFFAOYSA-N
MW2270.53 g/mol
LogP25.19
Rot. Bonds43

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 158526947) has the molecular formula C118H104Br2Cl3N7O18S3 and a molecular weight of 2270.53 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
PubChem CID158526947
Molecular FormulaC118H104Br2Cl3N7O18S3
Molecular Weight2270.53 g/mol
Exact Mass2265.40
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
SMILESCc1cccc([N+](=O)[O-])c1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3c(Br)cccc3Br)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3O)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C40H36ClN3O7S.C39H33Br2ClN2O5S.C39H35ClN2O6S/c1-27-9-8-14-38(44(47)48)35(27)26-52(49,50)42-23-21-37-33(22-24-51-32-18-15-30(16-19-32)40(45)46)34-25-31(41)17-20-36(34)43(37)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29;40-34-12-7-13-35(41)33(34)25-50(47,48)43-22-20-37-31(21-23-49-30-17-14-28(15-18-30)39(45)46)32-24-29(42)16-19-36(32)44(37)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27;40-31-17-20-35-34(25-31)33(22-24-48-32-18-15-29(16-19-32)39(44)45)36(21-23-41-49(46,47)26-30-13-7-8-14-37(30)43)42(35)38(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h2-20,25,39,42H,21-24,26H2,1H3,(H,45,46);1-19,24,38,43H,20-23,25H2,(H,45,46);1-20,25,38,41,43H,21-24,26H2,(H,44,45)
InChIKeyPFLJJSPKCRMOES-UHFFFAOYSA-N
XLogP25.19
TPSA356.26 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.53
LogP ≤ 525.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 158526947) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is Cc1cccc([N+](=O)[O-])c1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3c(Br)cccc3Br)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3O)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is PFLJJSPKCRMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClN3O7S.C39H33Br2ClN2O5S.C39H35ClN2O6S/c1-27-9-8-14-38(44(47)48)35(27)26-52(49,50)42-23-21-37-33(22-24-51-32-18-15-30(16-19-32)40(45)46)34-25-31(41)17-20-36(34)43(37)39(28-10-4-2-5-11-28)29-12-6-3-7-13-29;40-34-12-7-13-35(41)33(34)25-50(47,48)43-22-20-37-31(21-23-49-30-17-14-28(15-18-30)39(45)46)32-24-29(42)16-19-36(32)44(37)38(26-8-3-1-4-9-26)27-10-5-2-6-11-27;40-31-17-20-35-34(25-31)33(22-24-48-32-18-15-29(16-19-32)39(44)45)36(21-23-41-49(46,47)26-30-13-7-8-14-37(30)43)42(35)38(27-9-3-1-4-10-27)28-11-5-2-6-12-28/h2-20,25,39,42H,21-24,26H2,1H3,(H,45,46);1-19,24,38,43H,20-23,25H2,(H,45,46);1-20,25,38,41,43H,21-24,26H2,(H,44,45).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 2270.53 g/mol, XLogP of 25.19, 43 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(2,6-dibromophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-hydroxyphenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid;4-[2-[1-benzhydryl-5-chloro-2-[2-[(2-methyl-6-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 158526947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).