(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one

C26H28FN3O5 — CID 58926218

IUPAC(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)nc1
InChIInChI=1S/C26H28FN3O5/c1-26(2)18(9-20(35-26)22-17-8-16(27)4-5-19(17)30-25(22)34)13-3-6-21(28-10-13)29-11-14-7-15(12-31)24(33)23(14)32/h3-6,8-10,14-15,23-24,31-33H,7,11-12H2,1-2H3,(H,28,29)(H,30,34)/b22-20+/t14-,15-,23-,24-/m1/s1
InChIKeyPEUUMCDJZNPQTB-BPYXNXHHSA-N
MW481.52 g/mol
LogP2.54
Rot. Bonds5

About (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 58926218) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID58926218
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)nc1
InChIInChI=1S/C26H28FN3O5/c1-26(2)18(9-20(35-26)22-17-8-16(27)4-5-19(17)30-25(22)34)13-3-6-21(28-10-13)29-11-14-7-15(12-31)24(33)23(14)32/h3-6,8-10,14-15,23-24,31-33H,7,11-12H2,1-2H3,(H,28,29)(H,30,34)/b22-20+/t14-,15-,23-,24-/m1/s1
InChIKeyPEUUMCDJZNPQTB-BPYXNXHHSA-N
XLogP2.54
TPSA123.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3E)-3-[5,5-dimethyl-4-[6-[[(2S)-pyrrolidin-2-yl]methylamino]-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926080
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(3E)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451420
4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 129244823
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 69446416
(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267
2-[[(2S)-1-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 129159243

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one (CID 58926218) is (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(NC[C@H]2C[C@H](CO)[C@@H](O)[C@@H]2O)nc1.
What is the InChIKey of (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is PEUUMCDJZNPQTB-BPYXNXHHSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-26(2)18(9-20(35-26)22-17-8-16(27)4-5-19(17)30-25(22)34)13-3-6-21(28-10-13)29-11-14-7-15(12-31)24(33)23(14)32/h3-6,8-10,14-15,23-24,31-33H,7,11-12H2,1-2H3,(H,28,29)(H,30,34)/b22-20+/t14-,15-,23-,24-/m1/s1.
What are the key properties of (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 481.52 g/mol, XLogP of 2.54, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[6-[[(1R,2R,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]methylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 58926218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).