1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

C27H30N4O5 — CID 69002087

About 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea

1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 69002087) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• PubChem CID: 69002087
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(C)n(CCN3CCOCC3)c3ccc(OC)cc13)O2
• InChI: InChI=1S/C27H30N4O5/c1-17-20(16-25-26(32)22-14-18(29-27(33)28-2)4-7-24(22)36-25)21-15-19(34-3)5-6-23(21)31(17)9-8-30-10-12-35-13-11-30/h4-7,14-16H,8-13H2,1-3H3,(H2,28,29,33)/b25-16-
• InChIKey: JUXLCGUVTNGQFP-XYGWBWBKSA-N
• XLogP: 3.66
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The IUPAC name of 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 69002087) is 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.

What is the SMILES notation for 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The canonical SMILES for 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(C)n(CCN3CCOCC3)c3ccc(OC)cc13)O2.

What is the InChIKey of 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

The InChIKey is JUXLCGUVTNGQFP-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17-20(16-25-26(32)22-14-18(29-27(33)28-2)4-7-24(22)36-25)21-15-19(34-3)5-6-23(21)31(17)9-8-30-10-12-35-13-11-30/h4-7,14-16H,8-13H2,1-3H3,(H2,28,29,33)/b25-16-.

What are the key properties of 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?

1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 490.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[[5-methoxy-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 69002087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).