3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C26H33N3O3 — CID 68994558

IUPAC3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCCN(CC)CCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-3-28(4-2)13-14-29(15-16-30)12-11-19-9-10-21-20(17-19)18-32-25(21)24-22-7-5-6-8-23(22)27-26(24)31/h5-10,17,30H,3-4,11-16,18H2,1-2H3,(H,27,31)
InChIKeyRPLMCKJUBLLRMV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.22
Rot. Bonds10

About 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 68994558) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID68994558
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESCCN(CC)CCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C26H33N3O3/c1-3-28(4-2)13-14-29(15-16-30)12-11-19-9-10-21-20(17-19)18-32-25(21)24-22-7-5-6-8-23(22)27-26(24)31/h5-10,17,30H,3-4,11-16,18H2,1-2H3,(H,27,31)
InChIKeyRPLMCKJUBLLRMV-UHFFFAOYSA-N
XLogP3.22
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 68994558) is 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is CCN(CC)CCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21.
What is the InChIKey of 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is RPLMCKJUBLLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-28(4-2)13-14-29(15-16-30)12-11-19-9-10-21-20(17-19)18-32-25(21)24-22-7-5-6-8-23(22)27-26(24)31/h5-10,17,30H,3-4,11-16,18H2,1-2H3,(H,27,31).
What are the key properties of 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 435.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 68994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).