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

C25H25FN4O5 — CID 129244823

IUPAC4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(C(=O)O)CC2CO)nc1
InChIInChI=1S/C25H25FN4O5/c1-25(2)18(10-20(35-25)22-17-9-15(26)4-5-19(17)28-23(22)32)14-3-6-21(27-11-14)30-8-7-29(24(33)34)12-16(30)13-31/h3-6,9-11,16,31H,7-8,12-13H2,1-2H3,(H,28,32)(H,33,34)/b22-20+
InChIKeyLQUFYHSXESYVTL-LSDHQDQOSA-N
MW480.50 g/mol
LogP2.94
Rot. Bonds3

About 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

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 (PubChem CID 129244823) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID129244823
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(C(=O)O)CC2CO)nc1
InChIInChI=1S/C25H25FN4O5/c1-25(2)18(10-20(35-25)22-17-9-15(26)4-5-19(17)28-23(22)32)14-3-6-21(27-11-14)30-8-7-29(24(33)34)12-16(30)13-31/h3-6,9-11,16,31H,7-8,12-13H2,1-2H3,(H,28,32)(H,33,34)/b22-20+
InChIKeyLQUFYHSXESYVTL-LSDHQDQOSA-N
XLogP2.94
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965
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)-5-fluoro-3-[4-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926352
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
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451420
5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(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
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-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O/C(=C2/C(=O)Nc3ccc(F)cc32)C=C1c1ccc(N2CCN(C(=O)O)CC2CO)nc1.
What is the InChIKey of 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?
The InChIKey is LQUFYHSXESYVTL-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-25(2)18(10-20(35-25)22-17-9-15(26)4-5-19(17)28-23(22)32)14-3-6-21(27-11-14)30-8-7-29(24(33)34)12-16(30)13-31/h3-6,9-11,16,31H,7-8,12-13H2,1-2H3,(H,28,32)(H,33,34)/b22-20+.
What are the key properties of 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?
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 has a molecular weight of 480.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129244823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).