(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C27H29FN2O3 — CID 58926058

IUPAC(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C27H29FN2O3/c1-27(2)22(14-24(33-27)25-21-8-7-20(28)13-23(21)29-26(25)32)19-5-3-17(4-6-19)15-30-11-9-18(16-31)10-12-30/h3-8,13-14,18,31H,9-12,15-16H2,1-2H3,(H,29,32)/b25-24+
InChIKeyRQYOBBCRHMNJAM-OCOZRVBESA-N
MW448.54 g/mol
LogP4.59
Rot. Bonds4

About (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926058) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926058
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C27H29FN2O3/c1-27(2)22(14-24(33-27)25-21-8-7-20(28)13-23(21)29-26(25)32)19-5-3-17(4-6-19)15-30-11-9-18(16-31)10-12-30/h3-8,13-14,18,31H,9-12,15-16H2,1-2H3,(H,29,32)/b25-24+
InChIKeyRQYOBBCRHMNJAM-OCOZRVBESA-N
XLogP4.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926058) is (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CN2CCC(CO)CC2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is RQYOBBCRHMNJAM-OCOZRVBESA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-27(2)22(14-24(33-27)25-21-8-7-20(28)13-23(21)29-26(25)32)19-5-3-17(4-6-19)15-30-11-9-18(16-31)10-12-30/h3-8,13-14,18,31H,9-12,15-16H2,1-2H3,(H,29,32)/b25-24+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 448.54 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).