About methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate
methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate (PubChem CID 67114157) has the molecular formula C38H38N6O4
and a molecular weight of 642.76 g/mol. Its IUPAC name is methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate |
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| PubChem CID | 67114157 |
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| Molecular Formula | C38H38N6O4 |
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| Molecular Weight | 642.76 g/mol |
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| Exact Mass | 642.30 |
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| IUPAC Name | methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate |
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| SMILES | COC(=O)CNC(=O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21 |
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| InChI | InChI=1S/C38H38N6O4/c1-48-38(47)24-39-37(46)25-43-18-14-26-22-30(6-12-35(26)43)41-29-4-10-33(11-5-29)44-21-15-27-23-31(7-13-36(27)44)40-28-2-8-32(9-3-28)42-19-16-34(45)17-20-42/h2-15,18,21-23,34,40-41,45H,16-17,19-20,24-25H2,1H3,(H,39,46) |
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| InChIKey | SVHXWCFJQANDIB-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 112.79 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.76 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate (CID 67114157) is methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.
What is the InChIKey of methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate?
The InChIKey is SVHXWCFJQANDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-48-38(47)24-39-37(46)25-43-18-14-26-22-30(6-12-35(26)43)41-29-4-10-33(11-5-29)44-21-15-27-23-31(7-13-36(27)44)40-28-2-8-32(9-3-28)42-19-16-34(45)17-20-42/h2-15,18,21-23,34,40-41,45H,16-17,19-20,24-25H2,1H3,(H,39,46).
What are the key properties of methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate?
methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate has a molecular weight of 642.76 g/mol, XLogP of 6.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 67114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).