1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea

C26H21N3O3 — CID 67028171

IUPAC1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3cccc(-c4ccccc4)c13)O2
InChIInChI=1S/C26H21N3O3/c1-27-26(31)28-18-11-12-22-20(14-18)25(30)23(32-22)13-17-15-29(2)21-10-6-9-19(24(17)21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,27,28,31)
InChIKeySBTOULIRPPVCAK-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.21
Rot. Bonds3

About 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea

1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 67028171) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID67028171
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3cccc(-c4ccccc4)c13)O2
InChIInChI=1S/C26H21N3O3/c1-27-26(31)28-18-11-12-22-20(14-18)25(30)23(32-22)13-17-15-29(2)21-10-6-9-19(24(17)21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,27,28,31)
InChIKeySBTOULIRPPVCAK-UHFFFAOYSA-N
XLogP5.21
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The IUPAC name of 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 67028171) is 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea is CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3cccc(-c4ccccc4)c13)O2.
What is the InChIKey of 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The InChIKey is SBTOULIRPPVCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-27-26(31)28-18-11-12-22-20(14-18)25(30)23(32-22)13-17-15-29(2)21-10-6-9-19(24(17)21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H2,27,28,31).
What are the key properties of 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea?
1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 423.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(1-methyl-4-phenylindol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 67028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).