(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one

C26H28ClN3O4 — CID 69002823

IUPAC(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3Cl)C1=O)c(C)n2CCN1CCN(C)CC1
InChIInChI=1S/C26H28ClN3O4/c1-16-19(15-23-25(32)18-5-7-22(31)24(27)26(18)34-23)20-14-17(33-3)4-6-21(20)30(16)13-12-29-10-8-28(2)9-11-29/h4-7,14-15,31H,8-13H2,1-3H3/b23-15-
InChIKeyBKYGTUZKXHRQOC-HAHDFKILSA-N
MW481.98 g/mol
LogP4.18
Rot. Bonds5

About (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002823) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69002823
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3Cl)C1=O)c(C)n2CCN1CCN(C)CC1
InChIInChI=1S/C26H28ClN3O4/c1-16-19(15-23-25(32)18-5-7-22(31)24(27)26(18)34-23)20-14-17(33-3)4-6-21(20)30(16)13-12-29-10-8-28(2)9-11-29/h4-7,14-15,31H,8-13H2,1-3H3/b23-15-
InChIKeyBKYGTUZKXHRQOC-HAHDFKILSA-N
XLogP4.18
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002823) is (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3Cl)C1=O)c(C)n2CCN1CCN(C)CC1.
What is the InChIKey of (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is BKYGTUZKXHRQOC-HAHDFKILSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-16-19(15-23-25(32)18-5-7-22(31)24(27)26(18)34-23)20-14-17(33-3)4-6-21(20)30(16)13-12-29-10-8-28(2)9-11-29/h4-7,14-15,31H,8-13H2,1-3H3/b23-15-.
What are the key properties of (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 481.98 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-chloro-6-hydroxy-2-[[5-methoxy-2-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).