1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea

C36H33FN6O6 — CID 46891473

IUPAC1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCOc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+
InChIKeyNPQPJCWZDJSQHJ-UXHLAJHPSA-N
MW664.69 g/mol
LogP6.07
Rot. Bonds6

About 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea

1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (PubChem CID 46891473) has the molecular formula C36H33FN6O6 and a molecular weight of 664.69 g/mol. Its IUPAC name is 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
PubChem CID46891473
Molecular FormulaC36H33FN6O6
Molecular Weight664.69 g/mol
Exact Mass664.24
IUPAC Name1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
SMILESCOc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+
InChIKeyNPQPJCWZDJSQHJ-UXHLAJHPSA-N
XLogP6.07
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The IUPAC name of 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea (CID 46891473) is 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The canonical SMILES for 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1.
What is the InChIKey of 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
The InChIKey is NPQPJCWZDJSQHJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C36H33FN6O6/c1-19-31(20(2)42(3)41-19)33-26(25-16-24(47-4)17-28(37)32(25)40-33)18-30-34(44)27-15-23(9-10-29(27)49-30)39-36(46)38-22-7-5-21(6-8-22)35(45)43-11-13-48-14-12-43/h5-10,15-18,40H,11-14H2,1-4H3,(H2,38,39,46)/b30-18+.
What are the key properties of 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea?
1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea has a molecular weight of 664.69 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[[7-fluoro-5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(morpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 46891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).