About N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide
N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 71092229) has the molecular formula C39H33Br2N5O3
and a molecular weight of 779.53 g/mol. Its IUPAC name is N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide |
|---|
| PubChem CID | 71092229 |
|---|
| Molecular Formula | C39H33Br2N5O3 |
|---|
| Molecular Weight | 779.53 g/mol |
|---|
| Exact Mass | 777.10 |
|---|
| IUPAC Name | N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide |
|---|
| SMILES | N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)c6ccc(Br)cc6)c6ccc(Br)cc6)cc5c4)CC3)c2c1 |
|---|
| InChI | InChI=1S/C39H33Br2N5O3/c40-30-7-5-27(6-8-30)38(47)46(32-11-9-31(41)10-12-32)39(48)37-23-29-22-33(13-15-36(29)49-37)45-19-17-44(18-20-45)16-2-1-3-28-25-43-35-14-4-26(24-42)21-34(28)35/h4-15,21-23,25,43H,1-3,16-20H2 |
|---|
| InChIKey | QQVQVKNZYVANRS-UHFFFAOYSA-N |
|---|
| XLogP | 8.94 |
|---|
| TPSA | 96.58 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 779.53 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 71092229) is N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)N(C(=O)c6ccc(Br)cc6)c6ccc(Br)cc6)cc5c4)CC3)c2c1.
What is the InChIKey of N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QQVQVKNZYVANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Br2N5O3/c40-30-7-5-27(6-8-30)38(47)46(32-11-9-31(41)10-12-32)39(48)37-23-29-22-33(13-15-36(29)49-37)45-19-17-44(18-20-45)16-2-1-3-28-25-43-35-14-4-26(24-42)21-34(28)35/h4-15,21-23,25,43H,1-3,16-20H2.
What are the key properties of N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 779.53 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobenzoyl)-N-(4-bromophenyl)-5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 71092229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).