(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

C23H23N3O3 — CID 54576041

IUPAC(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-
InChIKeyZSHOEUJOJHPBFX-MTJSOVHGSA-N
MW389.46 g/mol
LogP3.20
Rot. Bonds4

About (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 54576041) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID54576041
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
SMILESCOc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-
InChIKeyZSHOEUJOJHPBFX-MTJSOVHGSA-N
XLogP3.20
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one (CID 54576041) is (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccccc13)C2=O.
What is the InChIKey of (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is ZSHOEUJOJHPBFX-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-28-20-7-6-17-22(27)21(12-15-13-25-19-5-3-2-4-16(15)19)29-23(17)18(20)14-26-10-8-24-9-11-26/h2-7,12-13,24-25H,8-11,14H2,1H3/b21-12-.
What are the key properties of (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 389.46 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 54576041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).