2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid

C28H26N4O3 — CID 42649468

About 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid

2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid (PubChem CID 42649468) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
• PubChem CID: 42649468
• Molecular Formula: C28H26N4O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.20
• IUPAC Name: 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid
• SMILES: Cc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
• InChI: InChI=1S/C28H26N4O3/c1-18-25(19-8-2-4-10-21(19)29-18)26(28(33)34)31-14-16-32(17-15-31)27-20-9-3-6-12-23(20)35-24-13-7-5-11-22(24)30-27/h2-13,26,29H,14-17H2,1H3,(H,33,34)
• InChIKey: HTBMLBROAKFNAX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 81.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid?

The IUPAC name of 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid (CID 42649468) is 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid.

What is the SMILES notation for 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid?

The canonical SMILES for 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid is Cc1[nH]c2ccccc2c1C(C(=O)O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.

What is the InChIKey of 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid?

The InChIKey is HTBMLBROAKFNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-18-25(19-8-2-4-10-21(19)29-18)26(28(33)34)31-14-16-32(17-15-31)27-20-9-3-6-12-23(20)35-24-13-7-5-11-22(24)30-27/h2-13,26,29H,14-17H2,1H3,(H,33,34).

What are the key properties of 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid?

2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid has a molecular weight of 466.54 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 42649468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).