About 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide
5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide (PubChem CID 118398800) has the molecular formula C37H33ClFN3O3
and a molecular weight of 622.14 g/mol. Its IUPAC name is 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide.
Molecular Properties
| Compound Name | 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide |
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| PubChem CID | 118398800 |
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| Molecular Formula | C37H33ClFN3O3 |
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| Molecular Weight | 622.14 g/mol |
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| Exact Mass | 621.22 |
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| IUPAC Name | 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide |
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| SMILES | CCn1ccc2c3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc(-c3cccc(C(=O)NCC(C)(C)c4ccc(Cl)cc4)c3)c21 |
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| InChI | InChI=1S/C37H33ClFN3O3/c1-5-42-18-17-28-32(42)29(20-30-31(36(44)40-4)33(45-34(28)30)22-9-15-27(39)16-10-22)23-7-6-8-24(19-23)35(43)41-21-37(2,3)25-11-13-26(38)14-12-25/h6-20H,5,21H2,1-4H3,(H,40,44)(H,41,43) |
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| InChIKey | VDWHDPMAXSTWOT-UHFFFAOYSA-N |
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| XLogP | 8.60 |
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| TPSA | 76.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.14 |
| LogP ≤ 5 | 8.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide?
The IUPAC name of 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide (CID 118398800) is 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide.
What is the SMILES notation for 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide?
The canonical SMILES for 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide is CCn1ccc2c3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc(-c3cccc(C(=O)NCC(C)(C)c4ccc(Cl)cc4)c3)c21.
What is the InChIKey of 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide?
The InChIKey is VDWHDPMAXSTWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN3O3/c1-5-42-18-17-28-32(42)29(20-30-31(36(44)40-4)33(45-34(28)30)22-9-15-27(39)16-10-22)23-7-6-8-24(19-23)35(43)41-21-37(2,3)25-11-13-26(38)14-12-25/h6-20H,5,21H2,1-4H3,(H,40,44)(H,41,43).
What are the key properties of 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide?
5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide has a molecular weight of 622.14 g/mol, XLogP of 8.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-(4-chlorophenyl)-2-methylpropyl]carbamoyl]phenyl]-6-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 118398800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).