About 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10153605) has the molecular formula C39H34ClN3O7S
and a molecular weight of 724.24 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
Molecular Properties
| Compound Name | 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid |
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| PubChem CID | 10153605 |
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| Molecular Formula | C39H34ClN3O7S |
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| Molecular Weight | 724.24 g/mol |
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| Exact Mass | 723.18 |
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| IUPAC Name | 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid |
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| SMILES | O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1 |
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| InChI | InChI=1S/C39H34ClN3O7S/c40-31-16-19-36-35(25-31)34(21-23-50-33-17-14-30(15-18-33)39(44)45)37(20-22-41-51(48,49)26-27-8-7-13-32(24-27)43(46)47)42(36)38(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-19,24-25,38,41H,20-23,26H2,(H,44,45) |
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| InChIKey | UAKCRJDDOKDASW-UHFFFAOYSA-N |
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| XLogP | 7.82 |
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| TPSA | 140.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 724.24 |
| LogP ≤ 5 | 7.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10153605) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
The InChIKey is UAKCRJDDOKDASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O7S/c40-31-16-19-36-35(25-31)34(21-23-50-33-17-14-30(15-18-33)39(44)45)37(20-22-41-51(48,49)26-27-8-7-13-32(24-27)43(46)47)42(36)38(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-19,24-25,38,41H,20-23,26H2,(H,44,45).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-[2-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 724.24 g/mol, XLogP of 7.82, 15 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-[(3-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10153605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).