About [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone (PubChem CID 118128202) has the molecular formula C29H26ClN3O2
and a molecular weight of 484.00 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone.
Molecular Properties
| Compound Name | [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone |
|---|
| PubChem CID | 118128202 |
|---|
| Molecular Formula | C29H26ClN3O2 |
|---|
| Molecular Weight | 484.00 g/mol |
|---|
| Exact Mass | 483.17 |
|---|
| IUPAC Name | [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone |
|---|
| SMILES | COc1cccc(C#Cc2ccccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1 |
|---|
| InChI | InChI=1S/C29H26ClN3O2/c1-18-15-16-33(27(18)28-31-25-14-13-24(30)19(2)26(25)32-28)29(34)23-10-5-4-8-21(23)12-11-20-7-6-9-22(17-20)35-3/h4-10,13-14,17-18,27H,15-16H2,1-3H3,(H,31,32)/t18-,27-/m0/s1 |
|---|
| InChIKey | QFDUIRFVMRTEFQ-MYUZEXMDSA-N |
|---|
| XLogP | 6.16 |
|---|
| TPSA | 58.22 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 484.00 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone 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 [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone (CID 118128202) is [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone is COc1cccc(C#Cc2ccccc2C(=O)N2CC[C@H](C)[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone?
The InChIKey is QFDUIRFVMRTEFQ-MYUZEXMDSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-18-15-16-33(27(18)28-31-25-14-13-24(30)19(2)26(25)32-28)29(34)23-10-5-4-8-21(23)12-11-20-7-6-9-22(17-20)35-3/h4-10,13-14,17-18,27H,15-16H2,1-3H3,(H,31,32)/t18-,27-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone?
[(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone has a molecular weight of 484.00 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[2-[2-(3-methoxyphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 118128202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).