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

C27H27Cl3N4O3 — CID 86682002

IUPAC(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C27H24N4O3.3ClH/c32-23-9-7-20-25(33)24(34-26(20)21(23)16-31-12-10-28-11-13-31)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17;;;/h1-9,14-15,28,32H,10-13,16H2,(H,29,30);3*1H/b24-14-;;;
InChIKeyMQHSYFJTHVRXRU-ULKPTJCFSA-N
MW561.90 g/mol
LogP5.22
Rot. Bonds4

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

(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride (PubChem CID 86682002) has the molecular formula C27H27Cl3N4O3 and a molecular weight of 561.90 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
PubChem CID86682002
Molecular FormulaC27H27Cl3N4O3
Molecular Weight561.90 g/mol
Exact Mass560.11
IUPAC Name(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride
SMILESCl.Cl.Cl.O=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C27H24N4O3.3ClH/c32-23-9-7-20-25(33)24(34-26(20)21(23)16-31-12-10-28-11-13-31)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17;;;/h1-9,14-15,28,32H,10-13,16H2,(H,29,30);3*1H/b24-14-;;;
InChIKeyMQHSYFJTHVRXRU-ULKPTJCFSA-N
XLogP5.22
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.90
LogP ≤ 55.22
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[(6-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride (CID 86682002) is (2Z)-6-hydroxy-2-[(6-phenyl-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-phenyl-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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride is Cl.Cl.Cl.O=C1/C(=C/c2c[nH]c3nc(-c4ccccc4)ccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
The InChIKey is MQHSYFJTHVRXRU-ULKPTJCFSA-N. The full InChI is InChI=1S/C27H24N4O3.3ClH/c32-23-9-7-20-25(33)24(34-26(20)21(23)16-31-12-10-28-11-13-31)14-18-15-29-27-19(18)6-8-22(30-27)17-4-2-1-3-5-17;;;/h1-9,14-15,28,32H,10-13,16H2,(H,29,30);3*1H/b24-14-;;;.
What are the key properties of (2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride?
(2Z)-6-hydroxy-2-[(6-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride has a molecular weight of 561.90 g/mol, XLogP of 5.22, 4 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-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;trihydrochloride is sourced from PubChem (CID 86682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).