1-[(2E)-2-[[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

C36H34N6O6 — CID 46891470

IUPAC1-[(2E)-2-[[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
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
InChIKeyOPSZTODLQOKVPE-ZCTHSVRISA-N
MW646.70 g/mol
LogP5.93
Rot. Bonds6

About 1-[(2E)-2-[[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-[[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 46891470) has the molecular formula C36H34N6O6 and a molecular weight of 646.70 g/mol. Its IUPAC name is 1-[(2E)-2-[[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-[[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 CID46891470
Molecular FormulaC36H34N6O6
Molecular Weight646.70 g/mol
Exact Mass646.25
IUPAC Name1-[(2E)-2-[[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
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCOCC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+
InChIKeyOPSZTODLQOKVPE-ZCTHSVRISA-N
XLogP5.93
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 55.93
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-[[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-[[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 46891470) is 1-[(2E)-2-[[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-[[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-[[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 COc1ccc2[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-[[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 OPSZTODLQOKVPE-ZCTHSVRISA-N. The full InChI is InChI=1S/C36H34N6O6/c1-20-32(21(2)41(3)40-20)33-27(26-18-25(46-4)10-11-29(26)39-33)19-31-34(43)28-17-24(9-12-30(28)48-31)38-36(45)37-23-7-5-22(6-8-23)35(44)42-13-15-47-16-14-42/h5-12,17-19,39H,13-16H2,1-4H3,(H2,37,38,45)/b31-19+.
What are the key properties of 1-[(2E)-2-[[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-[[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 646.70 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[[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 46891470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).