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

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 Namemethyl 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 CID158829939
Molecular FormulaC87H86N12O6
Molecular Weight1395.72 g/mol
Exact Mass1394.68
IUPAC Namemethyl 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
XLogP18.59
TPSA185.82 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.72
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methoxycarbonylbenzimidazol-1-yl]butyl]benzimidazole-5-carboxylate
CID 165146906
1-Cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276069
methyl 1-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate
CID 139060040
Ethyl 1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxylate
CID 22379924
Ethyl 2-fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoate
CID 23537681
Methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]benzimidazole-5-carboxylate
CID 118251603
Methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
CID 157104712
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate;bis(methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate);2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 157922807
Ethane;1-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 160445591
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 160602993
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 160849664
2-(2,3-Dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 161298339

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).