Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate
C87H86N12O6 — CID 158829939
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate
SMILESCCCCn1c(-c2ccc3cn(Cc4ccccc4)nc3c2)nc2cc(C(=O)OC)ccc21.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(CCCc4ccccc4)nc3c1)n2CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(Cc4ccccc4)nc3c1)n2CC(C)C
InChIInChI=1S/C33H34N4O2.2C27H26N4O2/c1-39-33(38)27-16-17-31-30(22-27)34-32(37(31)20-18-25-11-6-3-7-12-25)26-14-15-28-23-36(35-29(28)21-26)19-8-13-24-9-4-2-5-10-24;1-18(2)15-31-25-12-11-21(27(32)33-3)14-24(25)28-26(31)20-9-10-22-17-30(29-23(22)13-20)16-19-7-5-4-6-8-19;1-3-4-14-31-25-13-12-21(27(32)33-2)16-24(25)28-26(31)20-10-11-22-18-30(29-23(22)15-20)17-19-8-6-5-7-9-19/h2,4-5,9-11,14-17,21-23H,3,6-8,12-13,18-20H2,1H3;4-14,17-18H,15-16H2,1-3H3;5-13,15-16,18H,3-4,14,17H2,1-2H3
InChIKeyIWXMLVLAFVONOP-UHFFFAOYSA-N
MW1395.72 g/mol
LogP18.59
Rot. Bonds22
About Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate
Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate (PubChem CID 158829939) has the molecular formula C87H86N12O6 and a molecular weight of 1395.72 g/mol. Its IUPAC name is methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate |
|---|---|
| PubChem CID | 158829939 |
| Molecular Formula | C87H86N12O6 |
| Molecular Weight | 1395.72 g/mol |
| Exact Mass | 1394.68 |
| IUPAC Name | methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate |
| SMILES | CCCCn1c(-c2ccc3cn(Cc4ccccc4)nc3c2)nc2cc(C(=O)OC)ccc21.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(CCCc4ccccc4)nc3c1)n2CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(Cc4ccccc4)nc3c1)n2CC(C)C |
| InChI | InChI=1S/C33H34N4O2.2C27H26N4O2/c1-39-33(38)27-16-17-31-30(22-27)34-32(37(31)20-18-25-11-6-3-7-12-25)26-14-15-28-23-36(35-29(28)21-26)19-8-13-24-9-4-2-5-10-24;1-18(2)15-31-25-12-11-21(27(32)33-3)14-24(25)28-26(31)20-9-10-22-17-30(29-23(22)13-20)16-19-7-5-4-6-8-19;1-3-4-14-31-25-13-12-21(27(32)33-2)16-24(25)28-26(31)20-10-11-22-18-30(29-23(22)15-20)17-19-8-6-5-7-9-19/h2,4-5,9-11,14-17,21-23H,3,6-8,12-13,18-20H2,1H3;4-14,17-18H,15-16H2,1-3H3;5-13,15-16,18H,3-4,14,17H2,1-2H3 |
| InChIKey | IWXMLVLAFVONOP-UHFFFAOYSA-N |
| XLogP | 18.59 |
| TPSA | 185.82 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1395.72 |
| LogP ≤ 5 | 18.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate?
The IUPAC name of Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate (CID 158829939) is methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate?
The canonical SMILES for Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate is CCCCn1c(-c2ccc3cn(Cc4ccccc4)nc3c2)nc2cc(C(=O)OC)ccc21.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(CCCc4ccccc4)nc3c1)n2CCC1=CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc3cn(Cc4ccccc4)nc3c1)n2CC(C)C.
What is the InChIKey of Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate?
The InChIKey is IWXMLVLAFVONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2.2C27H26N4O2/c1-39-33(38)27-16-17-31-30(22-27)34-32(37(31)20-18-25-11-6-3-7-12-25)26-14-15-28-23-36(35-29(28)21-26)19-8-13-24-9-4-2-5-10-24;1-18(2)15-31-25-12-11-21(27(32)33-3)14-24(25)28-26(31)20-9-10-22-17-30(29-23(22)13-20)16-19-7-5-4-6-8-19;1-3-4-14-31-25-13-12-21(27(32)33-2)16-24(25)28-26(31)20-10-11-22-18-30(29-23(22)15-20)17-19-8-6-5-7-9-19/h2,4-5,9-11,14-17,21-23H,3,6-8,12-13,18-20H2,1H3;4-14,17-18H,15-16H2,1-3H3;5-13,15-16,18H,3-4,14,17H2,1-2H3.
What are the key properties of Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate?
Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate has a molecular weight of 1395.72 g/mol, XLogP of 18.59, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(2-benzylindazol-6-yl)-1-butylbenzimidazole-5-carboxylate;methyl 2-(2-benzylindazol-6-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3-phenylpropyl)indazol-6-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 158829939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158829939 — identifiers, structure, computed properties (public domain)
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