4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid

C13H14BrN3O2 — CID 170350379

IUPAC4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C13H14BrN3O2/c14-9-1-2-10-11(7-9)15-8-12(10)16-3-5-17(6-4-16)13(18)19/h1-2,7-8,15H,3-6H2,(H,18,19)
InChIKeyAMBVWFVYUYOMMS-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.73
Rot. Bonds1

About 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid

4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid (PubChem CID 170350379) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid
PubChem CID170350379
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c[nH]c3cc(Br)ccc23)CC1
InChIInChI=1S/C13H14BrN3O2/c14-9-1-2-10-11(7-9)15-8-12(10)16-3-5-17(6-4-16)13(18)19/h1-2,7-8,15H,3-6H2,(H,18,19)
InChIKeyAMBVWFVYUYOMMS-UHFFFAOYSA-N
XLogP2.73
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid (CID 170350379) is 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c[nH]c3cc(Br)ccc23)CC1.
What is the InChIKey of 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid?
The InChIKey is AMBVWFVYUYOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c14-9-1-2-10-11(7-9)15-8-12(10)16-3-5-17(6-4-16)13(18)19/h1-2,7-8,15H,3-6H2,(H,18,19).
What are the key properties of 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid?
4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-indol-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170350379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).