About 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol
4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 67595617) has the molecular formula C35H37ClN4O4S
and a molecular weight of 645.23 g/mol. Its IUPAC name is 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
Molecular Properties
| Compound Name | 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol |
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| PubChem CID | 67595617 |
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| Molecular Formula | C35H37ClN4O4S |
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| Molecular Weight | 645.23 g/mol |
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| Exact Mass | 644.22 |
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| IUPAC Name | 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol |
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| SMILES | CN(C)CCn1c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21 |
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| InChI | InChI=1S/C35H37ClN4O4S/c1-37(2)19-24-40-31-9-5-3-7-29(31)34(33(25-11-15-27(41)16-12-25)26-13-17-28(42)18-14-26)35(40)45(43,44)39-22-20-38(21-23-39)32-10-6-4-8-30(32)36/h3-18,33,41-42H,19-24H2,1-2H3 |
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| InChIKey | RWOBQPPGGFFQTL-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 89.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.23 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol (CID 67595617) is 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is CN(C)CCn1c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is RWOBQPPGGFFQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O4S/c1-37(2)19-24-40-31-9-5-3-7-29(31)34(33(25-11-15-27(41)16-12-25)26-13-17-28(42)18-14-26)35(40)45(43,44)39-22-20-38(21-23-39)32-10-6-4-8-30(32)36/h3-18,33,41-42H,19-24H2,1-2H3.
What are the key properties of 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 645.23 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-[2-(dimethylamino)ethyl]indol-3-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 67595617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).