5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine

C28H38F2N6O5 — CID 159287282

IUPAC5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)C2=O
InChIInChI=1S/C14H18FN3O2.C9H8FNO3.C5H12N2/c1-17-4-6-18(7-5-17)14(20)12-8-9-11(16-12)3-2-10(15)13(9)19;10-5-1-2-6-4(8(5)12)3-7(11-6)9(13)14;1-7-4-2-6-3-5-7/h8,10,16H,2-7H2,1H3;3,5,11H,1-2H2,(H,13,14);6H,2-5H2,1H3
InChIKeyKZRAKTKUPSNEAA-UHFFFAOYSA-N
MW576.65 g/mol
LogP1.57
Rot. Bonds2

About 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine

5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine (PubChem CID 159287282) has the molecular formula C28H38F2N6O5 and a molecular weight of 576.65 g/mol. Its IUPAC name is 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine.

Molecular Properties

Compound Name5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine
PubChem CID159287282
Molecular FormulaC28H38F2N6O5
Molecular Weight576.65 g/mol
Exact Mass576.29
IUPAC Name5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine
SMILESCN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)C2=O
InChIInChI=1S/C14H18FN3O2.C9H8FNO3.C5H12N2/c1-17-4-6-18(7-5-17)14(20)12-8-9-11(16-12)3-2-10(15)13(9)19;10-5-1-2-6-4(8(5)12)3-7(11-6)9(13)14;1-7-4-2-6-3-5-7/h8,10,16H,2-7H2,1H3;3,5,11H,1-2H2,(H,13,14);6H,2-5H2,1H3
InChIKeyKZRAKTKUPSNEAA-UHFFFAOYSA-N
XLogP1.57
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine?
The IUPAC name of 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine (CID 159287282) is 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine.
What is the SMILES notation for 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine?
The canonical SMILES for 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3=O)CC1.CN1CCNCC1.O=C(O)c1cc2c([nH]1)CCC(F)C2=O.
What is the InChIKey of 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine?
The InChIKey is KZRAKTKUPSNEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2.C9H8FNO3.C5H12N2/c1-17-4-6-18(7-5-17)14(20)12-8-9-11(16-12)3-2-10(15)13(9)19;10-5-1-2-6-4(8(5)12)3-7(11-6)9(13)14;1-7-4-2-6-3-5-7/h8,10,16H,2-7H2,1H3;3,5,11H,1-2H2,(H,13,14);6H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine?
5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine has a molecular weight of 576.65 g/mol, XLogP of 1.57, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one;5-fluoro-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid;1-methylpiperazine is sourced from PubChem (CID 159287282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).