2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

C35H38N8O3 — CID 146449426

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone

2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 146449426) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 146449426
• Molecular Formula: C35H38N8O3
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.31
• IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)N3CCN(Cc4ccn(C)n4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
• InChI: InChI=1S/C35H38N8O3/c1-22-26(27-18-25(45-3)9-10-30(27)37-22)19-33(44)43-16-15-42(21-24-11-13-41(2)40-24)14-12-32(43)34-36-20-31(38-34)28-17-23-7-5-6-8-29(23)39-35(28)46-4/h5-11,13,17-18,20,32,37H,12,14-16,19,21H2,1-4H3,(H,36,38)
• InChIKey: POWJTTDTAGVXQG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 117.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone (CID 146449426) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(Cc4ccn(C)n4)CCC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.

What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is POWJTTDTAGVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-22-26(27-18-25(45-3)9-10-30(27)37-22)19-33(44)43-16-15-42(21-24-11-13-41(2)40-24)14-12-32(43)34-36-20-31(38-34)28-17-23-7-5-6-8-29(23)39-35(28)46-4/h5-11,13,17-18,20,32,37H,12,14-16,19,21H2,1-4H3,(H,36,38).

What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone?

2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 618.74 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-[(1-methylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 146449426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).