(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

C22H21N3O4 — CID 86681924

IUPAC(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3cccc(O)c23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C22H21N3O4/c26-17-5-4-14-21(28)19(10-13-11-24-16-2-1-3-18(27)20(13)16)29-22(14)15(17)12-25-8-6-23-7-9-25/h1-5,10-11,23-24,26-27H,6-9,12H2/b19-10-
InChIKeyNSSRRXIXGKVSNF-GRSHGNNSSA-N
MW391.43 g/mol
LogP2.60
Rot. Bonds3

About (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 86681924) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID86681924
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2c[nH]c3cccc(O)c23)Oc2c1ccc(O)c2CN1CCNCC1
InChIInChI=1S/C22H21N3O4/c26-17-5-4-14-21(28)19(10-13-11-24-16-2-1-3-18(27)20(13)16)29-22(14)15(17)12-25-8-6-23-7-9-25/h1-5,10-11,23-24,26-27H,6-9,12H2/b19-10-
InChIKeyNSSRRXIXGKVSNF-GRSHGNNSSA-N
XLogP2.60
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.60
H-Bond Donors ≤ 54
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-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 86681924) is (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is O=C1/C(=C/c2c[nH]c3cccc(O)c23)Oc2c1ccc(O)c2CN1CCNCC1.
What is the InChIKey of (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is NSSRRXIXGKVSNF-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-17-5-4-14-21(28)19(10-13-11-24-16-2-1-3-18(27)20(13)16)29-22(14)15(17)12-25-8-6-23-7-9-25/h1-5,10-11,23-24,26-27H,6-9,12H2/b19-10-.
What are the key properties of (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 391.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[(4-hydroxy-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 86681924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).