2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide

C30H26N4O4 — CID 124553371

About 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide

2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 124553371) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 124553371
• Molecular Formula: C30H26N4O4
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(COc1ccc(/C=N\NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1)NCCc1ccccc1
• InChI: InChI=1S/C30H26N4O4/c35-27(19-34-26-11-5-9-23-8-4-10-25(29(23)26)30(34)37)33-32-18-22-12-14-24(15-13-22)38-20-28(36)31-17-16-21-6-2-1-3-7-21/h1-15,18H,16-17,19-20H2,(H,31,36)(H,33,35)/b32-18-
• InChIKey: VUHAMNHMVYCAPU-CAQPMQTCSA-N
• XLogP: 3.69
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide (CID 124553371) is 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide is O=C(COc1ccc(/C=N\NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1)NCCc1ccccc1.

What is the InChIKey of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

The InChIKey is VUHAMNHMVYCAPU-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H26N4O4/c35-27(19-34-26-11-5-9-23-8-4-10-25(29(23)26)30(34)37)33-32-18-22-12-14-24(15-13-22)38-20-28(36)31-17-16-21-6-2-1-3-7-21/h1-15,18H,16-17,19-20H2,(H,31,36)(H,33,35)/b32-18-.

What are the key properties of 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide?

2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 506.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-oxobenzo[cd]indol-1-yl)-N-[(Z)-[4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124553371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).