About methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate
methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate (PubChem CID 68573967) has the molecular formula C38H29F2N3O3
and a molecular weight of 613.66 g/mol. Its IUPAC name is methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate.
Molecular Properties
| Compound Name | methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate |
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| PubChem CID | 68573967 |
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| Molecular Formula | C38H29F2N3O3 |
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| Molecular Weight | 613.66 g/mol |
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| Exact Mass | 613.22 |
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| IUPAC Name | methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate |
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| SMILES | COC(=O)c1cc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)ccc1C |
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| InChI | InChI=1S/C38H29F2N3O3/c1-23-9-15-29(20-30(23)37(44)45-3)46-38-41-36-33(43(38)22-24-10-12-26(13-11-24)25-7-5-4-6-8-25)21-31(39)34(35(36)40)28-14-16-32-27(19-28)17-18-42(32)2/h4-21H,22H2,1-3H3 |
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| InChIKey | QXOGHYBHMHKQSW-UHFFFAOYSA-N |
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| XLogP | 9.08 |
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| TPSA | 58.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.66 |
| LogP ≤ 5 | 9.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate?
The IUPAC name of methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate (CID 68573967) is methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate?
The canonical SMILES for methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate is COC(=O)c1cc(Oc2nc3c(F)c(-c4ccc5c(ccn5C)c4)c(F)cc3n2Cc2ccc(-c3ccccc3)cc2)ccc1C.
What is the InChIKey of methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate?
The InChIKey is QXOGHYBHMHKQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F2N3O3/c1-23-9-15-29(20-30(23)37(44)45-3)46-38-41-36-33(43(38)22-24-10-12-26(13-11-24)25-7-5-4-6-8-25)21-31(39)34(35(36)40)28-14-16-32-27(19-28)17-18-42(32)2/h4-21H,22H2,1-3H3.
What are the key properties of methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate?
methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate has a molecular weight of 613.66 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,6-difluoro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylbenzoate is sourced from PubChem (CID 68573967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).