(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C25H28N2O3 — CID 147114679

IUPAC(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCN(CCO)CC3)ccc21
InChIInChI=1S/C25H28N2O3/c28-14-13-27-11-9-26(10-12-27)8-7-18-5-6-22-20(15-18)17-30-25(22)24-21-4-2-1-3-19(21)16-23(24)29/h1-6,15,28H,7-14,16-17H2/b25-24+
InChIKeyBNEJPWOEOFBDCB-OCOZRVBESA-N
MW404.51 g/mol
LogP2.36
Rot. Bonds5

About (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147114679) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147114679
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCN(CCO)CC3)ccc21
InChIInChI=1S/C25H28N2O3/c28-14-13-27-11-9-26(10-12-27)8-7-18-5-6-22-20(15-18)17-30-25(22)24-21-4-2-1-3-19(21)16-23(24)29/h1-6,15,28H,7-14,16-17H2/b25-24+
InChIKeyBNEJPWOEOFBDCB-OCOZRVBESA-N
XLogP2.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147114679) is (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCN(CCO)CC3)ccc21.
What is the InChIKey of (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is BNEJPWOEOFBDCB-OCOZRVBESA-N. The full InChI is InChI=1S/C25H28N2O3/c28-14-13-27-11-9-26(10-12-27)8-7-18-5-6-22-20(15-18)17-30-25(22)24-21-4-2-1-3-19(21)16-23(24)29/h1-6,15,28H,7-14,16-17H2/b25-24+.
What are the key properties of (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 404.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147114679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).