About [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone
[4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone (PubChem CID 164619269) has the molecular formula C36H34N4O4
and a molecular weight of 586.69 g/mol. Its IUPAC name is [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone.
Molecular Properties
| Compound Name | [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone |
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| PubChem CID | 164619269 |
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| Molecular Formula | C36H34N4O4 |
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| Molecular Weight | 586.69 g/mol |
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| Exact Mass | 586.26 |
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| IUPAC Name | [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone |
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| SMILES | O=C(c1ccc(CNCCO)cc1)n1ccc2c(-c3cccc4c3ccn4C(=O)c3ccc(CNCCO)cc3)cccc21 |
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| InChI | InChI=1S/C36H34N4O4/c41-21-17-37-23-25-7-11-27(12-8-25)35(43)39-19-15-31-29(3-1-5-33(31)39)30-4-2-6-34-32(30)16-20-40(34)36(44)28-13-9-26(10-14-28)24-38-18-22-42/h1-16,19-20,37-38,41-42H,17-18,21-24H2 |
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| InChIKey | MFKRTKDPCFKBDE-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 108.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.69 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?
The IUPAC name of [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone (CID 164619269) is [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?
The canonical SMILES for [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone is O=C(c1ccc(CNCCO)cc1)n1ccc2c(-c3cccc4c3ccn4C(=O)c3ccc(CNCCO)cc3)cccc21.
What is the InChIKey of [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?
The InChIKey is MFKRTKDPCFKBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c41-21-17-37-23-25-7-11-27(12-8-25)35(43)39-19-15-31-29(3-1-5-33(31)39)30-4-2-6-34-32(30)16-20-40(34)36(44)28-13-9-26(10-14-28)24-38-18-22-42/h1-16,19-20,37-38,41-42H,17-18,21-24H2.
What are the key properties of [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone?
[4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone has a molecular weight of 586.69 g/mol, XLogP of 4.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[(2-hydroxyethylamino)methyl]benzoyl]indol-4-yl]indol-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone is sourced from PubChem (CID 164619269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).