About sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide
sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide (PubChem CID 157321496) has the molecular formula C54H53Br2N4NaO10
and a molecular weight of 1100.83 g/mol. Its IUPAC name is sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide.
Molecular Properties
| Compound Name | sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide |
|---|
| PubChem CID | 157321496 |
|---|
| Molecular Formula | C54H53Br2N4NaO10 |
|---|
| Molecular Weight | 1100.83 g/mol |
|---|
| Exact Mass | 1098.20 |
|---|
| IUPAC Name | sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide |
|---|
| SMILES | CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2nc(Br)c3cc(C(=O)O)ccc32)cc1.CO.COC(=O)c1ccc2c(c1)c(Br)nn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.[Na+].[OH-] |
|---|
| InChI | InChI=1S/C27H25BrN2O4.C26H23BrN2O4.CH4O.Na.H2O/c1-27(2,3)34-26(32)21-8-6-5-7-20(21)18-11-9-17(10-12-18)16-30-23-14-13-19(25(31)33-4)15-22(23)24(28)29-30;1-26(2,3)33-25(32)20-7-5-4-6-19(20)17-10-8-16(9-11-17)15-29-22-13-12-18(24(30)31)14-21(22)23(27)28-29;1-2;;/h5-15H,16H2,1-4H3;4-14H,15H2,1-3H3,(H,30,31);2H,1H3;;1H2/q;;;+1;/p-1 |
|---|
| InChIKey | BEFHKTTUCHDDSN-UHFFFAOYSA-M |
|---|
| XLogP | 8.86 |
|---|
| TPSA | 202.07 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 13 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 71 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1100.83 |
| LogP ≤ 5 | 8.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Analyze sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide 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 sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide?
The IUPAC name of sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide (CID 157321496) is sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide.
What is the SMILES notation for sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide?
The canonical SMILES for sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide is CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2nc(Br)c3cc(C(=O)O)ccc32)cc1.CO.COC(=O)c1ccc2c(c1)c(Br)nn2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.[Na+].[OH-].
What is the InChIKey of sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide?
The InChIKey is BEFHKTTUCHDDSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25BrN2O4.C26H23BrN2O4.CH4O.Na.H2O/c1-27(2,3)34-26(32)21-8-6-5-7-20(21)18-11-9-17(10-12-18)16-30-23-14-13-19(25(31)33-4)15-22(23)24(28)29-30;1-26(2,3)33-25(32)20-7-5-4-6-19(20)17-10-8-16(9-11-17)15-29-22-13-12-18(24(30)31)14-21(22)23(27)28-29;1-2;;/h5-15H,16H2,1-4H3;4-14H,15H2,1-3H3,(H,30,31);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide?
sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide has a molecular weight of 1100.83 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide is sourced from PubChem (CID 157321496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).