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

C22H25Br2N3O3 — CID 166554678

IUPAC3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=1S/C22H25Br2N3O3/c23-15-1-3-20-18(11-15)19-12-16(24)2-4-21(19)27(20)14-17(28)13-26-9-7-25(8-10-26)6-5-22(29)30/h1-4,11-12,17,28H,5-10,13-14H2,(H,29,30)
InChIKeyUMFXUWSYSMJSRU-UHFFFAOYSA-N
MW539.27 g/mol
LogP3.77
Rot. Bonds7

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

3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid (PubChem CID 166554678) has the molecular formula C22H25Br2N3O3 and a molecular weight of 539.27 g/mol. Its IUPAC name is 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid
PubChem CID166554678
Molecular FormulaC22H25Br2N3O3
Molecular Weight539.27 g/mol
Exact Mass537.03
IUPAC Name3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=1S/C22H25Br2N3O3/c23-15-1-3-20-18(11-15)19-12-16(24)2-4-21(19)27(20)14-17(28)13-26-9-7-25(8-10-26)6-5-22(29)30/h1-4,11-12,17,28H,5-10,13-14H2,(H,29,30)
InChIKeyUMFXUWSYSMJSRU-UHFFFAOYSA-N
XLogP3.77
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid (CID 166554678) is 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1.
What is the InChIKey of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid?
The InChIKey is UMFXUWSYSMJSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2N3O3/c23-15-1-3-20-18(11-15)19-12-16(24)2-4-21(19)27(20)14-17(28)13-26-9-7-25(8-10-26)6-5-22(29)30/h1-4,11-12,17,28H,5-10,13-14H2,(H,29,30).
What are the key properties of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid?
3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid has a molecular weight of 539.27 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 166554678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).