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

C28H40N6O4 — CID 158549977

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

(5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one (PubChem CID 158549977) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one.

Molecular Properties

• Compound Name: (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one
• PubChem CID: 158549977
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one
• SMILES: CN1CCN(C(=O)c2cc3c([nH]2)CCC(=O)C3)CC1.CN1CCN(C(=O)c2cc3c([nH]2)CCC(O)C3)CC1
• InChI: InChI=1S/C14H21N3O2.C14H19N3O2/c2*1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h9,11,15,18H,2-8H2,1H3;9,15H,2-8H2,1H3
• InChIKey: HPPCNGDAJMYXQO-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one (CID 158549977) is (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one.

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

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

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

The InChIKey is HPPCNGDAJMYXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C14H19N3O2/c2*1-16-4-6-17(7-5-16)14(19)13-9-10-8-11(18)2-3-12(10)15-13/h9,11,15,18H,2-8H2,1H3;9,15H,2-8H2,1H3.

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

(5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one has a molecular weight of 524.67 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-hydroxy-4,5,6,7-tetrahydro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone;2-(4-methylpiperazine-1-carbonyl)-1,4,6,7-tetrahydroindol-5-one is sourced from PubChem (CID 158549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).