(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

C21H20N4O3 — CID 86681992

IUPAC(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3ncccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C21H20N4O3/c26-17-4-3-15-19(27)18(10-13-11-24-21-14(13)2-1-5-23-21)28-20(15)16(17)12-25-8-6-22-7-9-25/h1-5,10-11,22,26H,6-9,12H2,(H,23,24)/b18-10-
InChIKeyJKEWQEZHKJUJJG-ZDLGFXPLSA-N
MW376.42 g/mol
LogP2.29
Rot. Bonds3

About (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 86681992) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID86681992
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3ncccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C21H20N4O3/c26-17-4-3-15-19(27)18(10-13-11-24-21-14(13)2-1-5-23-21)28-20(15)16(17)12-25-8-6-22-7-9-25/h1-5,10-11,22,26H,6-9,12H2,(H,23,24)/b18-10-
InChIKeyJKEWQEZHKJUJJG-ZDLGFXPLSA-N
XLogP2.29
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.29
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-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 86681992) is (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/c2c[nH]c3ncccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is JKEWQEZHKJUJJG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-17-4-3-15-19(27)18(10-13-11-24-21-14(13)2-1-5-23-21)28-20(15)16(17)12-25-8-6-22-7-9-25/h1-5,10-11,22,26H,6-9,12H2,(H,23,24)/b18-10-.
What are the key properties of (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 376.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 86681992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).