About methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate
methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (PubChem CID 118212371) has the molecular formula C29H26ClN5O3
and a molecular weight of 528.01 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate |
|---|
| PubChem CID | 118212371 |
|---|
| Molecular Formula | C29H26ClN5O3 |
|---|
| Molecular Weight | 528.01 g/mol |
|---|
| Exact Mass | 527.17 |
|---|
| IUPAC Name | methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate |
|---|
| SMILES | COC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1 |
|---|
| InChI | InChI=1S/C29H26ClN5O3/c1-38-29(37)28(32-17-26-24-14-23(30)9-10-25(24)33-34-26)22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-27(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34) |
|---|
| InChIKey | NBKIGWIIJKOEOE-UHFFFAOYSA-N |
|---|
| XLogP | 4.42 |
|---|
| TPSA | 101.90 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 528.01 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate 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 methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate (CID 118212371) is methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is COC(=O)C(NCc1[nH]nc2ccc(Cl)cc12)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1.
What is the InChIKey of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
The InChIKey is NBKIGWIIJKOEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-38-29(37)28(32-17-26-24-14-23(30)9-10-25(24)33-34-26)22-13-21(15-31-16-22)12-19-5-7-20(8-6-19)18-35-11-3-2-4-27(35)36/h2-11,13-16,28,32H,12,17-18H2,1H3,(H,33,34).
What are the key properties of methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate?
methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate has a molecular weight of 528.01 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2H-indazol-3-yl)methylamino]-2-[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-pyridinyl]acetate is sourced from PubChem (CID 118212371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).