About tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (PubChem CID 71171182) has the molecular formula C31H35N5O5
and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate |
|---|
| PubChem CID | 71171182 |
|---|
| Molecular Formula | C31H35N5O5 |
|---|
| Molecular Weight | 557.65 g/mol |
|---|
| Exact Mass | 557.26 |
|---|
| IUPAC Name | tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate |
|---|
| SMILES | COCc1ccc2c(c1)cc(-c1nn(C(=O)OC(C)(C)C)c3ccc(-c4cnn(C)c4)cc13)n2C(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C31H35N5O5/c1-30(2,3)40-28(37)35-24-11-9-19(18-39-8)13-21(24)15-26(35)27-23-14-20(22-16-32-34(7)17-22)10-12-25(23)36(33-27)29(38)41-31(4,5)6/h9-17H,18H2,1-8H3 |
|---|
| InChIKey | IFARTFTYXJHPRT-UHFFFAOYSA-N |
|---|
| XLogP | 6.77 |
|---|
| TPSA | 102.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate 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 tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (CID 71171182) is tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is COCc1ccc2c(c1)cc(-c1nn(C(=O)OC(C)(C)C)c3ccc(-c4cnn(C)c4)cc13)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The InChIKey is IFARTFTYXJHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-30(2,3)40-28(37)35-24-11-9-19(18-39-8)13-21(24)15-26(35)27-23-14-20(22-16-32-34(7)17-22)10-12-25(23)36(33-27)29(38)41-31(4,5)6/h9-17H,18H2,1-8H3.
What are the key properties of tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 71171182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).