About 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (PubChem CID 167478800) has the molecular formula C43H42N2O3
and a molecular weight of 634.82 g/mol. Its IUPAC name is 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.
Molecular Properties
| Compound Name | 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole |
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| PubChem CID | 167478800 |
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| Molecular Formula | C43H42N2O3 |
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| Molecular Weight | 634.82 g/mol |
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| Exact Mass | 634.32 |
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| IUPAC Name | 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole |
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| SMILES | Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(N3CCC(C4CO4)CC3)cc2)c2ccc(OCc3ccccc3)cc12 |
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| InChI | InChI=1S/C43H42N2O3/c1-31-40-26-39(47-29-34-10-6-3-7-11-34)20-21-41(40)45(43(31)36-14-18-38(19-15-36)46-28-33-8-4-2-5-9-33)27-32-12-16-37(17-13-32)44-24-22-35(23-25-44)42-30-48-42/h2-21,26,35,42H,22-25,27-30H2,1H3 |
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| InChIKey | AZWVHPDUEPDNDS-UHFFFAOYSA-N |
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| XLogP | 9.44 |
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| TPSA | 39.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 634.82 |
| LogP ≤ 5 | 9.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The IUPAC name of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole (CID 167478800) is 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole.
What is the SMILES notation for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The canonical SMILES for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(N3CCC(C4CO4)CC3)cc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
The InChIKey is AZWVHPDUEPDNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O3/c1-31-40-26-39(47-29-34-10-6-3-7-11-34)20-21-41(40)45(43(31)36-14-18-38(19-15-36)46-28-33-8-4-2-5-9-33)27-32-12-16-37(17-13-32)44-24-22-35(23-25-44)42-30-48-42/h2-21,26,35,42H,22-25,27-30H2,1H3.
What are the key properties of 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole?
3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole has a molecular weight of 634.82 g/mol, XLogP of 9.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-[4-(oxiran-2-yl)piperidin-1-yl]phenyl]methyl]-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole is sourced from PubChem (CID 167478800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).