2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

C23H14Br2N2O4 — CID 175983205

IUPAC2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)(N1C(=O)c2ccccc2C1=O)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C23H14Br2N2O4/c1-23(22(30)31,27-20(28)14-4-2-3-5-15(14)21(27)29)26-18-8-6-12(24)10-16(18)17-11-13(25)7-9-19(17)26/h2-11H,1H3,(H,30,31)
InChIKeyLIHSQRKJIQIGDI-UHFFFAOYSA-N
MW542.18 g/mol
LogP5.37
Rot. Bonds3

About 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 175983205) has the molecular formula C23H14Br2N2O4 and a molecular weight of 542.18 g/mol. Its IUPAC name is 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID175983205
Molecular FormulaC23H14Br2N2O4
Molecular Weight542.18 g/mol
Exact Mass539.93
IUPAC Name2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCC(C(=O)O)(N1C(=O)c2ccccc2C1=O)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C23H14Br2N2O4/c1-23(22(30)31,27-20(28)14-4-2-3-5-15(14)21(27)29)26-18-8-6-12(24)10-16(18)17-11-13(25)7-9-19(17)26/h2-11H,1H3,(H,30,31)
InChIKeyLIHSQRKJIQIGDI-UHFFFAOYSA-N
XLogP5.37
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 175983205) is 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is CC(C(=O)O)(N1C(=O)c2ccccc2C1=O)n1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is LIHSQRKJIQIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2N2O4/c1-23(22(30)31,27-20(28)14-4-2-3-5-15(14)21(27)29)26-18-8-6-12(24)10-16(18)17-11-13(25)7-9-19(17)26/h2-11H,1H3,(H,30,31).
What are the key properties of 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 542.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dibromocarbazol-9-yl)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 175983205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).