About 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170576402) has the molecular formula C27H32N6O2
and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
Molecular Properties
| Compound Name | 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one |
|---|
| PubChem CID | 170576402 |
|---|
| Molecular Formula | C27H32N6O2 |
|---|
| Molecular Weight | 472.59 g/mol |
|---|
| Exact Mass | 472.26 |
|---|
| IUPAC Name | 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one |
|---|
| SMILES | C/C=C/Cn1cc(-c2cc(C(=O)N3CCN(C(C)C)CC3)cc3c2ncn3C)c2cc[nH]c2c1=O |
|---|
| InChI | InChI=1S/C27H32N6O2/c1-5-6-9-33-16-22(20-7-8-28-25(20)27(33)35)21-14-19(15-23-24(21)29-17-30(23)4)26(34)32-12-10-31(11-13-32)18(2)3/h5-8,14-18,28H,9-13H2,1-4H3/b6-5+ |
|---|
| InChIKey | UZFZHKWZGOZXFI-AATRIKPKSA-N |
|---|
| XLogP | 3.63 |
|---|
| TPSA | 79.16 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 472.59 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one 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 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170576402) is 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is C/C=C/Cn1cc(-c2cc(C(=O)N3CCN(C(C)C)CC3)cc3c2ncn3C)c2cc[nH]c2c1=O.
What is the InChIKey of 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is UZFZHKWZGOZXFI-AATRIKPKSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-5-6-9-33-16-22(20-7-8-28-25(20)27(33)35)21-14-19(15-23-24(21)29-17-30(23)4)26(34)32-12-10-31(11-13-32)18(2)3/h5-8,14-18,28H,9-13H2,1-4H3/b6-5+.
What are the key properties of 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 472.59 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-4-[1-methyl-6-(4-propan-2-ylpiperazine-1-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170576402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).