3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
C61H50N6O7 — CID 159312549
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
SMILESCc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3
InChIKeyLCSPYNVFPDUZFY-UHFFFAOYSA-N
MW979.11 g/mol
LogP12.95
Rot. Bonds12
About 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol
3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol (PubChem CID 159312549) has the molecular formula C61H50N6O7 and a molecular weight of 979.11 g/mol. Its IUPAC name is 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol.
Molecular Properties
| Compound Name | 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol |
|---|---|
| PubChem CID | 159312549 |
| Molecular Formula | C61H50N6O7 |
| Molecular Weight | 979.11 g/mol |
| Exact Mass | 978.37 |
| IUPAC Name | 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol |
| SMILES | Cc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1 |
| InChI | InChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3 |
| InChIKey | LCSPYNVFPDUZFY-UHFFFAOYSA-N |
| XLogP | 12.95 |
| TPSA | 174.57 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 979.11 |
| LogP ≤ 5 | 12.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The IUPAC name of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol (CID 159312549) is 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol.
What is the SMILES notation for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The canonical SMILES for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol is Cc1ccc2c(-c3ccc(C(=O)O)o3)nn(Cc3ccccc3)c2c1.Cc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1.O=C(O)c1cccc(-c2nn(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
The InChIKey is LCSPYNVFPDUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2.C20H16N2O3.C20H18N2O2/c24-21(25)17-10-6-9-16(13-17)20-18-11-4-5-12-19(18)23(22-20)14-15-7-2-1-3-8-15;1-13-7-8-15-16(11-13)22(12-14-5-3-2-4-6-14)21-19(15)17-9-10-18(25-17)20(23)24;1-14-7-9-17-18(11-14)22(12-15-5-3-2-4-6-15)21-20(17)19-10-8-16(13-23)24-19/h1-13H,14H2,(H,24,25);2-11H,12H2,1H3,(H,23,24);2-11,23H,12-13H2,1H3.
What are the key properties of 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol?
3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol has a molecular weight of 979.11 g/mol, XLogP of 12.95, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindazol-3-yl)benzoic acid;5-(1-benzyl-6-methylindazol-3-yl)furan-2-carboxylic acid;[5-(1-benzyl-6-methylindazol-3-yl)furan-2-yl]methanol is sourced from PubChem (CID 159312549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159312549 — identifiers, structure, computed properties (public domain)
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