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

C27H28FN3O4 — CID 24965931

IUPAC(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-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)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C27H28FN3O4/c1-27(2)21(16-23(35-27)24-20-8-7-19(28)15-22(20)29-25(24)33)17-3-5-18(6-4-17)26(34)31-11-9-30(10-12-31)13-14-32/h3-8,15-16,32H,9-14H2,1-2H3,(H,29,33)/b24-23+
InChIKeyRHTRSQYFWMANIA-WCWDXBQESA-N
MW477.54 g/mol
LogP3.13
Rot. Bonds4

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

(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 24965931) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID24965931
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-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)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C27H28FN3O4/c1-27(2)21(16-23(35-27)24-20-8-7-19(28)15-22(20)29-25(24)33)17-3-5-18(6-4-17)26(34)31-11-9-30(10-12-31)13-14-32/h3-8,15-16,32H,9-14H2,1-2H3,(H,29,33)/b24-23+
InChIKeyRHTRSQYFWMANIA-WCWDXBQESA-N
XLogP3.13
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 24965931) is (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-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-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-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)N2CCN(CCO)CC2)cc1.
What is the InChIKey of (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is RHTRSQYFWMANIA-WCWDXBQESA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-27(2)21(16-23(35-27)24-20-8-7-19(28)15-22(20)29-25(24)33)17-3-5-18(6-4-17)26(34)31-11-9-30(10-12-31)13-14-32/h3-8,15-16,32H,9-14H2,1-2H3,(H,29,33)/b24-23+.
What are the key properties of (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
(3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 477.54 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 24965931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).