1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

C30H38N6O4 — CID 69002090

About 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea

1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 69002090) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
• PubChem CID: 69002090
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
• SMILES: COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)NCCN(C)C)cc3C1=O)cn2CCN1CCN(C)CC1
• InChI: InChI=1S/C30H38N6O4/c1-33(2)10-9-31-30(38)32-22-5-8-27-25(18-22)29(37)28(40-27)17-21-20-36(16-15-35-13-11-34(3)12-14-35)26-7-6-23(39-4)19-24(21)26/h5-8,17-20H,9-16H2,1-4H3,(H2,31,32,38)/b28-17-
• InChIKey: WAUYMCOBONQVEZ-QRQIAZFYSA-N
• XLogP: 3.20
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 69002090) is 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is COc1ccc2c(c1)c(/C=C1\Oc3ccc(NC(=O)NCCN(C)C)cc3C1=O)cn2CCN1CCN(C)CC1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

The InChIKey is WAUYMCOBONQVEZ-QRQIAZFYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-33(2)10-9-31-30(38)32-22-5-8-27-25(18-22)29(37)28(40-27)17-21-20-36(16-15-35-13-11-34(3)12-14-35)26-7-6-23(39-4)19-24(21)26/h5-8,17-20H,9-16H2,1-4H3,(H2,31,32,38)/b28-17-.

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?

1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 546.67 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[(2Z)-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 69002090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).