4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid

C37H46N4O3 — CID 77220390

About 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid

4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid (PubChem CID 77220390) has the molecular formula C37H46N4O3 and a molecular weight of 594.80 g/mol. Its IUPAC name is 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid
• PubChem CID: 77220390
• Molecular Formula: C37H46N4O3
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.36
• IUPAC Name: 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid
• SMILES: Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCN(C)CC4)cc3c2C(C)CNCCc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C37H46N4O3/c1-24-19-25(2)21-29(20-24)34-33(26(3)23-38-14-13-27-7-9-28(10-8-27)35(42)43)31-22-30(11-12-32(31)39-34)37(4,5)36(44)41-17-15-40(6)16-18-41/h7-12,19-22,26,38-39H,13-18,23H2,1-6H3,(H,42,43)
• InChIKey: QOVZDYHYJJCLSW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 88.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid (CID 77220390) is 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid is Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCN(C)CC4)cc3c2C(C)CNCCc2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid?

The InChIKey is QOVZDYHYJJCLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O3/c1-24-19-25(2)21-29(20-24)34-33(26(3)23-38-14-13-27-7-9-28(10-8-27)35(42)43)31-22-30(11-12-32(31)39-34)37(4,5)36(44)41-17-15-40(6)16-18-41/h7-12,19-22,26,38-39H,13-18,23H2,1-6H3,(H,42,43).

What are the key properties of 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid?

4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid has a molecular weight of 594.80 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(3,5-dimethylphenyl)-5-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-indol-3-yl]propylamino]ethyl]benzoic acid is sourced from PubChem (CID 77220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).