(2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C29H32N4O2 — CID 42362357

About (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42362357) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

• Compound Name: (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• PubChem CID: 42362357
• Molecular Formula: C29H32N4O2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.25
• IUPAC Name: (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
• SMILES: CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc3c(C)c(C)[nH]c13)CCO2
• InChI: InChI=1S/C29H32N4O2/c1-4-32(17-22-10-12-30-13-11-22)18-23-8-9-27-24(16-23)19-33(14-15-35-27)29(34)26-7-5-6-25-20(2)21(3)31-28(25)26/h5-13,16,31H,4,14-15,17-19H2,1-3H3
• InChIKey: PXQFSAPTTICSKX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The IUPAC name of (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42362357) is (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

What is the SMILES notation for (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The canonical SMILES for (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)c1cccc3c(C)c(C)[nH]c13)CCO2.

What is the InChIKey of (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

The InChIKey is PXQFSAPTTICSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-32(17-22-10-12-30-13-11-22)18-23-8-9-27-24(16-23)19-33(14-15-35-27)29(34)26-7-5-6-25-20(2)21(3)31-28(25)26/h5-13,16,31H,4,14-15,17-19H2,1-3H3.

What are the key properties of (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?

(2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 468.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethyl-1H-indol-7-yl)-[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42362357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).