(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

C26H28N2O3 — CID 35493918

IUPAC(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1
InChIInChI=1S/C26H28N2O3/c1-16-10-17(2)13-28(12-16)15-21-23(29)9-8-20-25(30)24(31-26(20)21)11-18-14-27(3)22-7-5-4-6-19(18)22/h4-9,11,14,16-17,29H,10,12-13,15H2,1-3H3/b24-11-/t16-,17-/m1/s1
InChIKeyIHGLGZSYDZUANB-SJJGZAMRSA-N
MW416.52 g/mol
LogP4.98
Rot. Bonds3

About (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 35493918) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID35493918
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1
InChIInChI=1S/C26H28N2O3/c1-16-10-17(2)13-28(12-16)15-21-23(29)9-8-20-25(30)24(31-26(20)21)11-18-14-27(3)22-7-5-4-6-19(18)22/h4-9,11,14,16-17,29H,10,12-13,15H2,1-3H3/b24-11-/t16-,17-/m1/s1
InChIKeyIHGLGZSYDZUANB-SJJGZAMRSA-N
XLogP4.98
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 35493918) is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is C[C@@H]1C[C@@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)C1.
What is the InChIKey of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is IHGLGZSYDZUANB-SJJGZAMRSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-10-17(2)13-28(12-16)15-21-23(29)9-8-20-25(30)24(31-26(20)21)11-18-14-27(3)22-7-5-4-6-19(18)22/h4-9,11,14,16-17,29H,10,12-13,15H2,1-3H3/b24-11-/t16-,17-/m1/s1.
What are the key properties of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 416.52 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 35493918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).