(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C25H29NO3 — CID 147383098

IUPAC(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCCC(C)CN(CCO)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C25H29NO3/c1-3-17(2)14-26(10-11-27)15-18-8-9-22-20(12-18)16-29-25(22)24-21-7-5-4-6-19(21)13-23(24)28/h4-9,12,17,27H,3,10-11,13-16H2,1-2H3/b25-24+
InChIKeyDLJGXKIKHLFHRC-OCOZRVBESA-N
MW391.51 g/mol
LogP4.05
Rot. Bonds7

About (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147383098) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147383098
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCCC(C)CN(CCO)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C25H29NO3/c1-3-17(2)14-26(10-11-27)15-18-8-9-22-20(12-18)16-29-25(22)24-21-7-5-4-6-19(21)13-23(24)28/h4-9,12,17,27H,3,10-11,13-16H2,1-2H3/b25-24+
InChIKeyDLJGXKIKHLFHRC-OCOZRVBESA-N
XLogP4.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147383098) is (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is CCC(C)CN(CCO)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21.
What is the InChIKey of (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is DLJGXKIKHLFHRC-OCOZRVBESA-N. The full InChI is InChI=1S/C25H29NO3/c1-3-17(2)14-26(10-11-27)15-18-8-9-22-20(12-18)16-29-25(22)24-21-7-5-4-6-19(21)13-23(24)28/h4-9,12,17,27H,3,10-11,13-16H2,1-2H3/b25-24+.
What are the key properties of (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 391.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).