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

C21H19ClN4O3 — CID 86681995

IUPAC(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C21H19ClN4O3/c22-18-4-2-13-12(10-24-21(13)25-18)9-17-19(28)14-1-3-16(27)15(20(14)29-17)11-26-7-5-23-6-8-26/h1-4,9-10,23,27H,5-8,11H2,(H,24,25)/b17-9-
InChIKeyDMSYFHDBYSACBT-MFOYZWKCSA-N
MW410.86 g/mol
LogP2.94
Rot. Bonds3

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

(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 86681995) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID86681995
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C21H19ClN4O3/c22-18-4-2-13-12(10-24-21(13)25-18)9-17-19(28)14-1-3-16(27)15(20(14)29-17)11-26-7-5-23-6-8-26/h1-4,9-10,23,27H,5-8,11H2,(H,24,25)/b17-9-
InChIKeyDMSYFHDBYSACBT-MFOYZWKCSA-N
XLogP2.94
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 86681995) is (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2c[nH]c3nc(Cl)ccc23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is DMSYFHDBYSACBT-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-18-4-2-13-12(10-24-21(13)25-18)9-17-19(28)14-1-3-16(27)15(20(14)29-17)11-26-7-5-23-6-8-26/h1-4,9-10,23,27H,5-8,11H2,(H,24,25)/b17-9-.
What are the key properties of (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 410.86 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-6-hydroxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 86681995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).