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-(4-methylpiperazine-1-carbonyl)phenyl]urea

C37H37N7O5 — CID 46891471

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-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
InChIKeyCCUOOSWBLWZDMN-UZWMFBFFSA-N
MW659.75 g/mol
LogP5.84
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 46891471) has the molecular formula C37H37N7O5 and a molecular weight of 659.75 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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID46891471
Molecular FormulaC37H37N7O5
Molecular Weight659.75 g/mol
Exact Mass659.29
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-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+
InChIKeyCCUOOSWBLWZDMN-UZWMFBFFSA-N
XLogP5.84
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.75
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-(4-methylpiperazine-1-carbonyl)phenyl]urea with MolForge

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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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 46891471) 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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]urea is COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)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-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is CCUOOSWBLWZDMN-UZWMFBFFSA-N. The full InChI is InChI=1S/C37H37N7O5/c1-21-33(22(2)43(4)41-21)34-28(27-19-26(48-5)11-12-30(27)40-34)20-32-35(45)29-18-25(10-13-31(29)49-32)39-37(47)38-24-8-6-23(7-9-24)36(46)44-16-14-42(3)15-17-44/h6-13,18-20,40H,14-17H2,1-5H3,(H2,38,39,47)/b32-20+.
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 659.75 g/mol, XLogP of 5.84, 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-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 46891471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).