(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one

C30H34N4O6 — CID 69002014

IUPAC(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C(=O)N1CCCC1)n2CCN1CCN(C)CC1
InChIInChI=1S/C30H34N4O6/c1-31-9-11-32(12-10-31)13-14-34-23-6-5-20(39-2)17-21(23)22(28(34)30(38)33-7-3-4-8-33)18-26-29(37)27-24(36)15-19(35)16-25(27)40-26/h5-6,15-18,35-36H,3-4,7-14H2,1-2H3/b26-18-
InChIKeyXZSXKEZFQYRFLP-ITYLOYPMSA-N
MW546.62 g/mol
LogP3.16
Rot. Bonds6

About (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002014) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69002014
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C(=O)N1CCCC1)n2CCN1CCN(C)CC1
InChIInChI=1S/C30H34N4O6/c1-31-9-11-32(12-10-31)13-14-34-23-6-5-20(39-2)17-21(23)22(28(34)30(38)33-7-3-4-8-33)18-26-29(37)27-24(36)15-19(35)16-25(27)40-26/h5-6,15-18,35-36H,3-4,7-14H2,1-2H3/b26-18-
InChIKeyXZSXKEZFQYRFLP-ITYLOYPMSA-N
XLogP3.16
TPSA107.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002014) is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C(=O)N1CCCC1)n2CCN1CCN(C)CC1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is XZSXKEZFQYRFLP-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-31-9-11-32(12-10-31)13-14-34-23-6-5-20(39-2)17-21(23)22(28(34)30(38)33-7-3-4-8-33)18-26-29(37)27-24(36)15-19(35)16-25(27)40-26/h5-6,15-18,35-36H,3-4,7-14H2,1-2H3/b26-18-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 546.62 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-(pyrrolidine-1-carbonyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).