(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride

C22H25Cl3N4O3 — CID 86681997

IUPAC(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
SMILESCc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1.Cl.Cl.Cl
InChIInChI=1S/C22H22N4O3.3ClH/c1-13-2-3-15-14(11-24-22(15)25-13)10-19-20(28)16-4-5-18(27)17(21(16)29-19)12-26-8-6-23-7-9-26;;;/h2-5,10-11,23,27H,6-9,12H2,1H3,(H,24,25);3*1H/b19-10-;;;
InChIKeyXFUPLVWAVICWLK-UKTXRYPKSA-N
MW499.83 g/mol
LogP3.86
Rot. Bonds3

About (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride

(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride (PubChem CID 86681997) has the molecular formula C22H25Cl3N4O3 and a molecular weight of 499.83 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
PubChem CID86681997
Molecular FormulaC22H25Cl3N4O3
Molecular Weight499.83 g/mol
Exact Mass498.10
IUPAC Name(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
SMILESCc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1.Cl.Cl.Cl
InChIInChI=1S/C22H22N4O3.3ClH/c1-13-2-3-15-14(11-24-22(15)25-13)10-19-20(28)16-4-5-18(27)17(21(16)29-19)12-26-8-6-23-7-9-26;;;/h2-5,10-11,23,27H,6-9,12H2,1H3,(H,24,25);3*1H/b19-10-;;;
InChIKeyXFUPLVWAVICWLK-UKTXRYPKSA-N
XLogP3.86
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.83
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
The IUPAC name of (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride (CID 86681997) is (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
The canonical SMILES for (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride is Cc1ccc2c(/C=C3\Oc4c(ccc(O)c4CN4CCNCC4)C3=O)c[nH]c2n1.Cl.Cl.Cl.
What is the InChIKey of (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
The InChIKey is XFUPLVWAVICWLK-UKTXRYPKSA-N. The full InChI is InChI=1S/C22H22N4O3.3ClH/c1-13-2-3-15-14(11-24-22(15)25-13)10-19-20(28)16-4-5-18(27)17(21(16)29-19)12-26-8-6-23-7-9-26;;;/h2-5,10-11,23,27H,6-9,12H2,1H3,(H,24,25);3*1H/b19-10-;;;.
What are the key properties of (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
(2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride has a molecular weight of 499.83 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride is sourced from PubChem (CID 86681997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).