N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide

C27H30N4O7 — CID 123844574

About N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide

N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide (PubChem CID 123844574) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
• PubChem CID: 123844574
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
• SMILES: COCC(O)C(O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12
• InChI: InChI=1S/C27H30N4O7/c1-16-14-30(26(36)17-7-4-3-5-8-17)11-12-31(16)27(37)23(33)19-13-28-22-18(19)9-6-10-20(22)29-25(35)24(34)21(32)15-38-2/h3-10,13,16,21,24,28,32,34H,11-12,14-15H2,1-2H3,(H,29,35)
• InChIKey: MTPFRONRNZHGOP-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 152.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide?

The IUPAC name of N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide (CID 123844574) is N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide.

What is the SMILES notation for N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide?

The canonical SMILES for N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide is COCC(O)C(O)C(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12.

What is the InChIKey of N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide?

The InChIKey is MTPFRONRNZHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-16-14-30(26(36)17-7-4-3-5-8-17)11-12-31(16)27(37)23(33)19-13-28-22-18(19)9-6-10-20(22)29-25(35)24(34)21(32)15-38-2/h3-10,13,16,21,24,28,32,34H,11-12,14-15H2,1-2H3,(H,29,35).

What are the key properties of N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide?

N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide has a molecular weight of 522.56 g/mol, XLogP of 1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide is sourced from PubChem (CID 123844574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).