About [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone (PubChem CID 58408667) has the molecular formula C29H23ClN2O3
and a molecular weight of 482.97 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone.
Molecular Properties
| Compound Name | [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone |
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| PubChem CID | 58408667 |
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| Molecular Formula | C29H23ClN2O3 |
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| Molecular Weight | 482.97 g/mol |
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| Exact Mass | 482.14 |
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| IUPAC Name | [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone |
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| SMILES | Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3ccc(O)cc3)[nH]c2c1 |
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| InChI | InChI=1S/C29H23ClN2O3/c1-16-3-2-4-22-26(34)13-25-28(27(16)22)20(14-30)15-32(25)29(35)19-6-5-18-11-23(31-24(18)12-19)17-7-9-21(33)10-8-17/h2-13,20,31,33-34H,14-15H2,1H3/t20-/m1/s1 |
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| InChIKey | SEVUTONBRFAGOR-HXUWFJFHSA-N |
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| XLogP | 6.69 |
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| TPSA | 76.56 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 482.97 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone?
The IUPAC name of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone (CID 58408667) is [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone.
What is the SMILES notation for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone?
The canonical SMILES for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2cc(-c3ccc(O)cc3)[nH]c2c1.
What is the InChIKey of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone?
The InChIKey is SEVUTONBRFAGOR-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H23ClN2O3/c1-16-3-2-4-22-26(34)13-25-28(27(16)22)20(14-30)15-32(25)29(35)19-6-5-18-11-23(31-24(18)12-19)17-7-9-21(33)10-8-17/h2-13,20,31,33-34H,14-15H2,1H3/t20-/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone?
[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone has a molecular weight of 482.97 g/mol, XLogP of 6.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[2-(4-hydroxyphenyl)-1H-indol-6-yl]methanone is sourced from PubChem (CID 58408667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).