3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid

C24H29Br2N3O4 — CID 166554838

About 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid

3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid (PubChem CID 166554838) has the molecular formula C24H29Br2N3O4 and a molecular weight of 583.32 g/mol. Its IUPAC name is 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid
• PubChem CID: 166554838
• Molecular Formula: C24H29Br2N3O4
• Molecular Weight: 583.32 g/mol
• Exact Mass: 581.05
• IUPAC Name: 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
• InChI: InChI=1S/C24H29Br2N3O4/c25-17-1-3-22-20(13-17)21-14-18(26)2-4-23(21)29(22)16-19(30)15-28-8-6-27(7-9-28)10-12-33-11-5-24(31)32/h1-4,13-14,19,30H,5-12,15-16H2,(H,31,32)
• InChIKey: VSTPMZYZEQYWEL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 78.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.32
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid (CID 166554838) is 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid is O=C(O)CCOCCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1.

What is the InChIKey of 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid?

The InChIKey is VSTPMZYZEQYWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Br2N3O4/c25-17-1-3-22-20(13-17)21-14-18(26)2-4-23(21)29(22)16-19(30)15-28-8-6-27(7-9-28)10-12-33-11-5-24(31)32/h1-4,13-14,19,30H,5-12,15-16H2,(H,31,32).

What are the key properties of 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid?

3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid has a molecular weight of 583.32 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 166554838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).