About N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide
N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide (PubChem CID 135537766) has the molecular formula C33H33N5O3
and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide.
Molecular Properties
| Compound Name | N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide |
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| PubChem CID | 135537766 |
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| Molecular Formula | C33H33N5O3 |
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| Molecular Weight | 547.66 g/mol |
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| Exact Mass | 547.26 |
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| IUPAC Name | N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide |
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| SMILES | Cc1ccc(N2CCN(Cn3c(O)c(/N=N/C(=O)COc4ccc5ccccc5c4)c4cc(C)ccc43)CC2)cc1 |
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| InChI | InChI=1S/C33H33N5O3/c1-23-7-11-27(12-8-23)37-17-15-36(16-18-37)22-38-30-14-9-24(2)19-29(30)32(33(38)40)35-34-31(39)21-41-28-13-10-25-5-3-4-6-26(25)20-28/h3-14,19-20,40H,15-18,21-22H2,1-2H3/b35-34+ |
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| InChIKey | CXCSCLSOSDOFBQ-XAHDOWKMSA-N |
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| XLogP | 6.59 |
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| TPSA | 82.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.66 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide (CID 135537766) is N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide is Cc1ccc(N2CCN(Cn3c(O)c(/N=N/C(=O)COc4ccc5ccccc5c4)c4cc(C)ccc43)CC2)cc1.
What is the InChIKey of N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?
The InChIKey is CXCSCLSOSDOFBQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-23-7-11-27(12-8-23)37-17-15-36(16-18-37)22-38-30-14-9-24(2)19-29(30)32(33(38)40)35-34-31(39)21-41-28-13-10-25-5-3-4-6-26(25)20-28/h3-14,19-20,40H,15-18,21-22H2,1-2H3/b35-34+.
What are the key properties of N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide?
N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide has a molecular weight of 547.66 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-methyl-1-[[4-(4-methylphenyl)piperazin-1-yl]methyl]indol-3-yl]imino-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 135537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).