1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

C39H41N7O5 — CID 58004638

About 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea

1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 58004638) has the molecular formula C39H41N7O5 and a molecular weight of 687.80 g/mol. Its IUPAC name is 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• PubChem CID: 58004638
• Molecular Formula: C39H41N7O5
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.32
• IUPAC Name: 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
• SMILES: COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C(C)C)CC6)cc5)cc4C3=O)c2c1
• InChI: InChI=1S/C39H41N7O5/c1-22(2)45-15-17-46(18-16-45)38(48)25-7-9-26(10-8-25)40-39(49)41-27-11-14-33-31(19-27)37(47)34(51-33)21-30-29-20-28(50-6)12-13-32(29)42-36(30)35-23(3)43-44(5)24(35)4/h7-14,19-22,42H,15-18H2,1-6H3,(H2,40,41,49)/b34-21-
• InChIKey: JRSNWXZAUIVLAB-ZXSNDDASSA-N
• XLogP: 6.62
• TPSA: 133.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	6.62
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 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea (CID 58004638) is 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The canonical SMILES for 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3\Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C(C)C)CC6)cc5)cc4C3=O)c2c1.

What is the InChIKey of 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

The InChIKey is JRSNWXZAUIVLAB-ZXSNDDASSA-N. The full InChI is InChI=1S/C39H41N7O5/c1-22(2)45-15-17-46(18-16-45)38(48)25-7-9-26(10-8-25)40-39(49)41-27-11-14-33-31(19-27)37(47)34(51-33)21-30-29-20-28(50-6)12-13-32(29)42-36(30)35-23(3)43-44(5)24(35)4/h7-14,19-22,42H,15-18H2,1-6H3,(H2,40,41,49)/b34-21-.

What are the key properties of 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea?

1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 687.80 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 58004638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).