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

C29H29N5O5 — CID 69002913

IUPAC(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(-c1cncnc1)n2CCN1CCN(C)CC1
InChIInChI=1S/C29H29N5O5/c1-32-5-7-33(8-6-32)9-10-34-23-4-3-20(38-2)13-21(23)22(28(34)18-15-30-17-31-16-18)14-26-29(37)27-24(36)11-19(35)12-25(27)39-26/h3-4,11-17,35-36H,5-10H2,1-2H3/b26-14-
InChIKeyQGQWHFXEQXFMIL-WGARJPEWSA-N
MW527.58 g/mol
LogP3.38
Rot. Bonds6

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

(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 69002913) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID69002913
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(-c1cncnc1)n2CCN1CCN(C)CC1
InChIInChI=1S/C29H29N5O5/c1-32-5-7-33(8-6-32)9-10-34-23-4-3-20(38-2)13-21(23)22(28(34)18-15-30-17-31-16-18)14-26-29(37)27-24(36)11-19(35)12-25(27)39-26/h3-4,11-17,35-36H,5-10H2,1-2H3/b26-14-
InChIKeyQGQWHFXEQXFMIL-WGARJPEWSA-N
XLogP3.38
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one (CID 69002913) is (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-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-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(-c1cncnc1)n2CCN1CCN(C)CC1.
What is the InChIKey of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is QGQWHFXEQXFMIL-WGARJPEWSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-32-5-7-33(8-6-32)9-10-34-23-4-3-20(38-2)13-21(23)22(28(34)18-15-30-17-31-16-18)14-26-29(37)27-24(36)11-19(35)12-25(27)39-26/h3-4,11-17,35-36H,5-10H2,1-2H3/b26-14-.
What are the key properties of (2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dihydroxy-2-[[5-methoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-2-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 527.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-pyrimidin-5-ylindol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 69002913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).