[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H28N4O3 — CID 59605111

About [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59605111) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 59605111
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: COCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2ccccc21
• InChI: InChI=1S/C29H28N4O3/c1-19-30-24-9-7-21(16-25(24)31-19)20-8-10-28-23(15-20)18-32(11-14-36-28)29(34)27-17-22-5-3-4-6-26(22)33(27)12-13-35-2/h3-10,15-17H,11-14,18H2,1-2H3,(H,30,31)
• InChIKey: NQGBIDMTZHGPPA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59605111) is [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COCCn1c(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)cc2ccccc21.

What is the InChIKey of [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is NQGBIDMTZHGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-30-24-9-7-21(16-25(24)31-19)20-8-10-28-23(15-20)18-32(11-14-36-28)29(34)27-17-22-5-3-4-6-26(22)33(27)12-13-35-2/h3-10,15-17H,11-14,18H2,1-2H3,(H,30,31).

What are the key properties of [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 480.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59605111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).