1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride

C54H52ClN7O9 — CID 160863476

About 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride

1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride (PubChem CID 160863476) has the molecular formula C54H52ClN7O9 and a molecular weight of 978.50 g/mol. Its IUPAC name is 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride.

Molecular Properties

• Compound Name: 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride
• PubChem CID: 160863476
• Molecular Formula: C54H52ClN7O9
• Molecular Weight: 978.50 g/mol
• Exact Mass: 977.35
• IUPAC Name: 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride
• SMILES: CN1CCN(C(=O)C(=O)c2c[nH]c3cc(O)ccc23)CC1.CN1CCN(C(=O)C(=O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.O=C(Cl)C(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12
• InChI: InChI=1S/C22H23N3O3.C17H12ClNO3.C15H17N3O3/c1-24-9-11-25(12-10-24)22(27)21(26)19-14-23-20-13-17(7-8-18(19)20)28-15-16-5-3-2-4-6-16;18-17(21)16(20)14-9-19-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11;1-17-4-6-18(7-5-17)15(21)14(20)12-9-16-13-8-10(19)2-3-11(12)13/h2-8,13-14,23H,9-12,15H2,1H3;1-9,19H,10H2;2-3,8-9,16,19H,4-7H2,1H3
• InChIKey: SKUJBVMXKLSGHT-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 201.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.50
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride?

The IUPAC name of 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride (CID 160863476) is 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride.

What is the SMILES notation for 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride?

The canonical SMILES for 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride is CN1CCN(C(=O)C(=O)c2c[nH]c3cc(O)ccc23)CC1.CN1CCN(C(=O)C(=O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1.O=C(Cl)C(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12.

What is the InChIKey of 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride?

The InChIKey is SKUJBVMXKLSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C17H12ClNO3.C15H17N3O3/c1-24-9-11-25(12-10-24)22(27)21(26)19-14-23-20-13-17(7-8-18(19)20)28-15-16-5-3-2-4-6-16;18-17(21)16(20)14-9-19-15-8-12(6-7-13(14)15)22-10-11-4-2-1-3-5-11;1-17-4-6-18(7-5-17)15(21)14(20)12-9-16-13-8-10(19)2-3-11(12)13/h2-8,13-14,23H,9-12,15H2,1H3;1-9,19H,10H2;2-3,8-9,16,19H,4-7H2,1H3.

What are the key properties of 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride?

1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride has a molecular weight of 978.50 g/mol, XLogP of 7.23, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-hydroxy-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-(4-methylpiperazin-1-yl)-2-(6-phenylmethoxy-1H-indol-3-yl)ethane-1,2-dione;2-oxo-2-(6-phenylmethoxy-1H-indol-3-yl)acetyl chloride is sourced from PubChem (CID 160863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).