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

C31H29N5O5 — CID 46891475

IUPAC1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1ccc2[nH]cc(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C31H29N5O5/c1-35-11-13-36(14-12-35)30(38)19-3-5-21(6-4-19)33-31(39)34-22-7-10-27-25(16-22)29(37)28(41-27)15-20-18-32-26-9-8-23(40-2)17-24(20)26/h3-10,15-18,32H,11-14H2,1-2H3,(H2,33,34,39)/b28-15+
InChIKeyBIAXGJMYDHOWPN-RWPZCVJISA-N
MW551.60 g/mol
LogP4.82
Rot. Bonds5

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

1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 46891475) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is 1-[(2E)-2-[(5-methoxy-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-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
PubChem CID46891475
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC Name1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
SMILESCOc1ccc2[nH]cc(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4C3=O)c2c1
InChIInChI=1S/C31H29N5O5/c1-35-11-13-36(14-12-35)30(38)19-3-5-21(6-4-19)33-31(39)34-22-7-10-27-25(16-22)29(37)28(41-27)15-20-18-32-26-9-8-23(40-2)17-24(20)26/h3-10,15-18,32H,11-14H2,1-2H3,(H2,33,34,39)/b28-15+
InChIKeyBIAXGJMYDHOWPN-RWPZCVJISA-N
XLogP4.82
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-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-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea (CID 46891475) is 1-[(2E)-2-[(5-methoxy-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-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-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is COc1ccc2[nH]cc(/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-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is BIAXGJMYDHOWPN-RWPZCVJISA-N. The full InChI is InChI=1S/C31H29N5O5/c1-35-11-13-36(14-12-35)30(38)19-3-5-21(6-4-19)33-31(39)34-22-7-10-27-25(16-22)29(37)28(41-27)15-20-18-32-26-9-8-23(40-2)17-24(20)26/h3-10,15-18,32H,11-14H2,1-2H3,(H2,33,34,39)/b28-15+.
What are the key properties of 1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea?
1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 551.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 46891475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).