N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide

C37H39N7O5 — CID 58004574

About N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide (PubChem CID 58004574) has the molecular formula C37H39N7O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
• PubChem CID: 58004574
• Molecular Formula: C37H39N7O5
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.30
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide
• SMILES: COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
• InChI: InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20-
• InChIKey: XYPJLNXIABOGTO-RGXNXFOYSA-N
• XLogP: 6.09
• TPSA: 133.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
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 N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide (CID 58004574) is N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide is COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?

The InChIKey is XYPJLNXIABOGTO-RGXNXFOYSA-N. The full InChI is InChI=1S/C37H39N7O5/c1-21-33(22(2)44(6)41-21)34-28(27-19-26(48-7)13-14-30(27)40-34)20-32-35(45)29-18-25(12-15-31(29)49-32)39-37(47)38-24-10-8-23(9-11-24)36(46)43(5)17-16-42(3)4/h8-15,18-20,40H,16-17H2,1-7H3,(H2,38,39,47)/b32-20-.

What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide?

N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide has a molecular weight of 661.76 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-[[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 58004574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).