2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid

C29H21N3O3 — CID 67273556

About 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid

2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid (PubChem CID 67273556) has the molecular formula C29H21N3O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
• PubChem CID: 67273556
• Molecular Formula: C29H21N3O3
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid
• SMILES: Cc1ccc2c(/C=C(\C#N)C(=O)N3c4ccccc4C=Cc4ccccc43)cn(CC(=O)O)c2c1
• InChI: InChI=1S/C29H21N3O3/c1-19-10-13-24-23(17-31(18-28(33)34)27(24)14-19)15-22(16-30)29(35)32-25-8-4-2-6-20(25)11-12-21-7-3-5-9-26(21)32/h2-15,17H,18H2,1H3,(H,33,34)/b22-15+
• InChIKey: QFFMOMOAIVEFMS-PXLXIMEGSA-N
• XLogP: 5.79
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid (CID 67273556) is 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid is Cc1ccc2c(/C=C(\C#N)C(=O)N3c4ccccc4C=Cc4ccccc43)cn(CC(=O)O)c2c1.

What is the InChIKey of 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?

The InChIKey is QFFMOMOAIVEFMS-PXLXIMEGSA-N. The full InChI is InChI=1S/C29H21N3O3/c1-19-10-13-24-23(17-31(18-28(33)34)27(24)14-19)15-22(16-30)29(35)32-25-8-4-2-6-20(25)11-12-21-7-3-5-9-26(21)32/h2-15,17H,18H2,1H3,(H,33,34)/b22-15+.

What are the key properties of 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid?

2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid has a molecular weight of 459.51 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-3-benzo[b][1]benzazepin-11-yl-2-cyano-3-oxoprop-1-enyl]-6-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67273556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).