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

C24H29Br2N3O4 — CID 166554838

IUPAC3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=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)
InChIKeyVSTPMZYZEQYWEL-UHFFFAOYSA-N
MW583.32 g/mol
LogP3.79
Rot. Bonds10

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 Name3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid
PubChem CID166554838
Molecular FormulaC24H29Br2N3O4
Molecular Weight583.32 g/mol
Exact Mass581.05
IUPAC Name3-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1CCN(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=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)
InChIKeyVSTPMZYZEQYWEL-UHFFFAOYSA-N
XLogP3.79
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.32
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).