4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid

C21H17FN4O5 — CID 18519785

IUPAC4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c[nH]c12
InChIInChI=1S/C21H17FN4O5/c22-14-5-4-12(21(30)31)17-16(14)13(11-24-17)18(27)20(29)26-9-7-25(8-10-26)19(28)15-3-1-2-6-23-15/h1-6,11,24H,7-10H2,(H,30,31)
InChIKeyBXOAKOCZJVBJGC-UHFFFAOYSA-N
MW424.39 g/mol
LogP1.57
Rot. Bonds4

About 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid

4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid (PubChem CID 18519785) has the molecular formula C21H17FN4O5 and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid
PubChem CID18519785
Molecular FormulaC21H17FN4O5
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c[nH]c12
InChIInChI=1S/C21H17FN4O5/c22-14-5-4-12(21(30)31)17-16(14)13(11-24-17)18(27)20(29)26-9-7-25(8-10-26)19(28)15-3-1-2-6-23-15/h1-6,11,24H,7-10H2,(H,30,31)
InChIKeyBXOAKOCZJVBJGC-UHFFFAOYSA-N
XLogP1.57
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-3-(methoxycarbonyl)-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9959716
Pyrrolopyridine, 31
CID 16720315
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]pyridine-3-carboxylic acid
CID 141522688
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506214
1-(4-benzoylpiperazin-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506223
1-(4-fluoro-1H-indol-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506361

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid (CID 18519785) is 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid is O=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c[nH]c12.
What is the InChIKey of 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid?
The InChIKey is BXOAKOCZJVBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5/c22-14-5-4-12(21(30)31)17-16(14)13(11-24-17)18(27)20(29)26-9-7-25(8-10-26)19(28)15-3-1-2-6-23-15/h1-6,11,24H,7-10H2,(H,30,31).
What are the key properties of 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid?
4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 18519785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).