N-[3-(dimethylamino)propyl]-3-[[(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

C38H41N7O5 — CID 58004707

About N-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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 58004707) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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: 58004707
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: N-[3-(dimethylamino)propyl]-3-[[(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)Nc5cccc(C(=O)N(C)CCCN(C)C)c5)cc4C3=O)c2c1
• InChI: InChI=1S/C38H41N7O5/c1-22-34(23(2)45(6)42-22)35-29(28-20-27(49-7)13-14-31(28)41-35)21-33-36(46)30-19-26(12-15-32(30)50-33)40-38(48)39-25-11-8-10-24(18-25)37(47)44(5)17-9-16-43(3)4/h8,10-15,18-21,41H,9,16-17H2,1-7H3,(H2,39,40,48)/b33-21-
• InChIKey: MGFNIANNKPQYGQ-HWIUFGAZSA-N
• XLogP: 6.48
• TPSA: 133.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	6.48
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-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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 58004707) is N-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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)Nc5cccc(C(=O)N(C)CCCN(C)C)c5)cc4C3=O)c2c1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-3-[[(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 MGFNIANNKPQYGQ-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H41N7O5/c1-22-34(23(2)45(6)42-22)35-29(28-20-27(49-7)13-14-31(28)41-35)21-33-36(46)30-19-26(12-15-32(30)50-33)40-38(48)39-25-11-8-10-24(18-25)37(47)44(5)17-9-16-43(3)4/h8,10-15,18-21,41H,9,16-17H2,1-7H3,(H2,39,40,48)/b33-21-.

What are the key properties of N-[3-(dimethylamino)propyl]-3-[[(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-[3-(dimethylamino)propyl]-3-[[(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 675.79 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-3-[[(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 58004707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).