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

C27H27FN2O4 — CID 58926026

IUPAC(3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCC(CO)CC2)cc1
InChIInChI=1S/C27H27FN2O4/c1-27(2)21(14-23(34-27)24-20-8-7-19(28)13-22(20)29-25(24)32)17-3-5-18(6-4-17)26(33)30-11-9-16(15-31)10-12-30/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H,29,32)/b24-23+
InChIKeyRGPCQWSBMUQGSU-WCWDXBQESA-N
MW462.52 g/mol
LogP4.23
Rot. Bonds3

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

(3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 58926026) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID58926026
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCC(CO)CC2)cc1
InChIInChI=1S/C27H27FN2O4/c1-27(2)21(14-23(34-27)24-20-8-7-19(28)13-22(20)29-25(24)32)17-3-5-18(6-4-17)26(33)30-11-9-16(15-31)10-12-30/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H,29,32)/b24-23+
InChIKeyRGPCQWSBMUQGSU-WCWDXBQESA-N
XLogP4.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 58926026) is (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3cc(F)ccc32)C=C1c1ccc(C(=O)N2CCC(CO)CC2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is RGPCQWSBMUQGSU-WCWDXBQESA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-27(2)21(14-23(34-27)24-20-8-7-19(28)13-22(20)29-25(24)32)17-3-5-18(6-4-17)26(33)30-11-9-16(15-31)10-12-30/h3-8,13-14,16,31H,9-12,15H2,1-2H3,(H,29,32)/b24-23+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 462.52 g/mol, XLogP of 4.23, 3 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)piperidine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 58926026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).