About methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate
methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 121362692) has the molecular formula C37H26F2N2O6
and a molecular weight of 632.62 g/mol. Its IUPAC name is methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate |
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| PubChem CID | 121362692 |
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| Molecular Formula | C37H26F2N2O6 |
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| Molecular Weight | 632.62 g/mol |
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| Exact Mass | 632.18 |
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| IUPAC Name | methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate |
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| SMILES | COC(=O)c1cc2c(cc1-n1cc(C(=O)N(c3ccccc3)c3ccc(OCc4ccccc4)cc3)c3ccccc31)OC(F)(F)O2 |
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| InChI | InChI=1S/C37H26F2N2O6/c1-44-36(43)29-20-33-34(47-37(38,39)46-33)21-32(29)40-22-30(28-14-8-9-15-31(28)40)35(42)41(25-12-6-3-7-13-25)26-16-18-27(19-17-26)45-23-24-10-4-2-5-11-24/h2-22H,23H2,1H3 |
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| InChIKey | GEUBOVXMRCZSGS-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 79.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.62 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate (CID 121362692) is methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1-n1cc(C(=O)N(c3ccccc3)c3ccc(OCc4ccccc4)cc3)c3ccccc31)OC(F)(F)O2.
What is the InChIKey of methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is GEUBOVXMRCZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F2N2O6/c1-44-36(43)29-20-33-34(47-37(38,39)46-33)21-32(29)40-22-30(28-14-8-9-15-31(28)40)35(42)41(25-12-6-3-7-13-25)26-16-18-27(19-17-26)45-23-24-10-4-2-5-11-24/h2-22H,23H2,1H3.
What are the key properties of methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate?
methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 632.62 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-6-[3-[phenyl-(4-phenylmethoxyphenyl)carbamoyl]indol-1-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 121362692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).