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

C38H39N7O5 — CID 67028492

IUPAC1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)C(C)C6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C38H39N7O5/c1-21-20-45(16-15-43(21)4)37(47)24-7-9-25(10-8-24)39-38(48)40-26-11-14-32-30(17-26)36(46)33(50-32)19-29-28-18-27(49-6)12-13-31(28)41-35(29)34-22(2)42-44(5)23(34)3/h7-14,17-19,21,41H,15-16,20H2,1-6H3,(H2,39,40,48)
InChIKeyWHPBZPHKCQZSPL-UHFFFAOYSA-N
MW673.77 g/mol
LogP6.23
Rot. Bonds6

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

1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (PubChem CID 67028492) has the molecular formula C38H39N7O5 and a molecular weight of 673.77 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
PubChem CID67028492
Molecular FormulaC38H39N7O5
Molecular Weight673.77 g/mol
Exact Mass673.30
IUPAC Name1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea
SMILESCOc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)C(C)C6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C38H39N7O5/c1-21-20-45(16-15-43(21)4)37(47)24-7-9-25(10-8-24)39-38(48)40-26-11-14-32-30(17-26)36(46)33(50-32)19-29-28-18-27(49-6)12-13-31(28)41-35(29)34-22(2)42-44(5)23(34)3/h7-14,17-19,21,41H,15-16,20H2,1-6H3,(H2,39,40,48)
InChIKeyWHPBZPHKCQZSPL-UHFFFAOYSA-N
XLogP6.23
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 56.23
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-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The IUPAC name of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea (CID 67028492) is 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is COc1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C=C3Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)C(C)C6)cc5)cc4C3=O)c2c1.
What is the InChIKey of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
The InChIKey is WHPBZPHKCQZSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O5/c1-21-20-45(16-15-43(21)4)37(47)24-7-9-25(10-8-24)39-38(48)40-26-11-14-32-30(17-26)36(46)33(50-32)19-29-28-18-27(49-6)12-13-31(28)41-35(29)34-22(2)42-44(5)23(34)3/h7-14,17-19,21,41H,15-16,20H2,1-6H3,(H2,39,40,48).
What are the key properties of 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea?
1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea has a molecular weight of 673.77 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpiperazine-1-carbonyl)phenyl]-3-[2-[[5-methoxy-2-(1,3,5-trimethylpyrazol-4-yl)-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]urea is sourced from PubChem (CID 67028492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).