About methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate (PubChem CID 118212970) has the molecular formula C29H24ClN5O4
and a molecular weight of 542.00 g/mol. Its IUPAC name is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate |
|---|
| PubChem CID | 118212970 |
|---|
| Molecular Formula | C29H24ClN5O4 |
|---|
| Molecular Weight | 542.00 g/mol |
|---|
| Exact Mass | 541.15 |
|---|
| IUPAC Name | methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate |
|---|
| SMILES | COC(=O)C(NC(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12 |
|---|
| InChI | InChI=1S/C29H24ClN5O4/c1-39-29(38)27(26-23-14-22(30)9-10-24(23)33-34-26)32-28(37)21-13-20(15-31-16-21)12-18-5-7-19(8-6-18)17-35-11-3-2-4-25(35)36/h2-11,13-16,27H,12,17H2,1H3,(H,32,37)(H,33,34) |
|---|
| InChIKey | LSTDUGKUXPZKQQ-UHFFFAOYSA-N |
|---|
| XLogP | 4.06 |
|---|
| TPSA | 118.97 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 542.00 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]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)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate (CID 118212970) is methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1cncc(Cc2ccc(Cn3ccccc3=O)cc2)c1)c1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate?
The InChIKey is LSTDUGKUXPZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O4/c1-39-29(38)27(26-23-14-22(30)9-10-24(23)33-34-26)32-28(37)21-13-20(15-31-16-21)12-18-5-7-19(8-6-18)17-35-11-3-2-4-25(35)36/h2-11,13-16,27H,12,17H2,1H3,(H,32,37)(H,33,34).
What are the key properties of methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate?
methyl 2-(5-chloro-2H-indazol-3-yl)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate has a molecular weight of 542.00 g/mol, XLogP of 4.06, 8 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)-2-[[5-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 118212970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).