3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid

C12H11BrN2O2 — CID 170164637

IUPAC3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2ccc3c(Br)cccc32)C1
InChIInChI=1S/C12H11BrN2O2/c13-10-2-1-3-11-9(10)4-5-15(11)8-6-14(7-8)12(16)17/h1-5,8H,6-7H2,(H,16,17)
InChIKeyZIWIABBYXLNNAO-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.94
Rot. Bonds1

About 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid

3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid (PubChem CID 170164637) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid
PubChem CID170164637
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(n2ccc3c(Br)cccc32)C1
InChIInChI=1S/C12H11BrN2O2/c13-10-2-1-3-11-9(10)4-5-15(11)8-6-14(7-8)12(16)17/h1-5,8H,6-7H2,(H,16,17)
InChIKeyZIWIABBYXLNNAO-UHFFFAOYSA-N
XLogP2.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid (CID 170164637) is 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid is O=C(O)N1CC(n2ccc3c(Br)cccc32)C1.
What is the InChIKey of 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid?
The InChIKey is ZIWIABBYXLNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c13-10-2-1-3-11-9(10)4-5-15(11)8-6-14(7-8)12(16)17/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid?
3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid has a molecular weight of 295.14 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoindol-1-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 170164637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).