About 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 10129509) has the molecular formula C40H36Cl2N2O4S
and a molecular weight of 711.71 g/mol. Its IUPAC name is 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid |
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| PubChem CID | 10129509 |
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| Molecular Formula | C40H36Cl2N2O4S |
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| Molecular Weight | 711.71 g/mol |
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| Exact Mass | 710.18 |
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| IUPAC Name | 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid |
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| SMILES | O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1 |
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| InChI | InChI=1S/C40H36Cl2N2O4S/c41-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(45)46)38(24-25-43-49(47,48)27-32-15-7-8-17-36(32)42)44(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30/h1-8,11-15,17-23,26,39,43H,9-10,16,24-25,27H2,(H,45,46) |
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| InChIKey | XJAOSFPKJXIFLX-UHFFFAOYSA-N |
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| XLogP | 9.12 |
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| TPSA | 88.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.71 |
| LogP ≤ 5 | 9.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The IUPAC name of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (CID 10129509) is 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The canonical SMILES for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is O=C(O)c1ccc(CCCc2c(CCNS(=O)(=O)Cc3ccccc3Cl)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
The InChIKey is XJAOSFPKJXIFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36Cl2N2O4S/c41-33-22-23-37-35(26-33)34(16-9-10-28-18-20-31(21-19-28)40(45)46)38(24-25-43-49(47,48)27-32-15-7-8-17-36(32)42)44(37)39(29-11-3-1-4-12-29)30-13-5-2-6-14-30/h1-8,11-15,17-23,26,39,43H,9-10,16,24-25,27H2,(H,45,46).
What are the key properties of 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?
4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 711.71 g/mol, XLogP of 9.12, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-benzhydryl-5-chloro-2-[2-[(2-chlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 10129509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).