(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one

C28H38F2N6O4 — CID 157345634

About (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one

(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one (PubChem CID 157345634) has the molecular formula C28H38F2N6O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

• Compound Name: (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
• PubChem CID: 157345634
• Molecular Formula: C28H38F2N6O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.29
• IUPAC Name: (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
• SMILES: CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3=O)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3O)CC1
• InChI: InChI=1S/C14H20FN3O2.C14H18FN3O2/c2*1-17-4-6-18(7-5-17)14(20)12-8-9-11(16-12)3-2-10(15)13(9)19/h8,10,13,16,19H,2-7H2,1H3;8,10,16H,2-7H2,1H3
• InChIKey: BGXWLWQSTVOLLI-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one?

The IUPAC name of (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one (CID 157345634) is (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one.

What is the SMILES notation for (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one?

The canonical SMILES for (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one is CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3=O)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(F)C3O)CC1.

What is the InChIKey of (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one?

The InChIKey is BGXWLWQSTVOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2.C14H18FN3O2/c2*1-17-4-6-18(7-5-17)14(20)12-8-9-11(16-12)3-2-10(15)13(9)19/h8,10,13,16,19H,2-7H2,1H3;8,10,16H,2-7H2,1H3.

What are the key properties of (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one?

(5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 560.65 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-fluoro-4-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;5-fluoro-2-(4-methylpiperazine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 157345634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).