5-bromo-2-(piperazin-1-ylmethyl)-1H-indole

C13H16BrN3 — CID 117176636

IUPAC5-bromo-2-(piperazin-1-ylmethyl)-1H-indole
SMILESBrc1ccc2[nH]c(CN3CCNCC3)cc2c1
InChIInChI=1S/C13H16BrN3/c14-11-1-2-13-10(7-11)8-12(16-13)9-17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6,9H2
InChIKeyZCUCEOLQJKQKNV-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.34
Rot. Bonds2

About 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole

5-bromo-2-(piperazin-1-ylmethyl)-1H-indole (PubChem CID 117176636) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name5-bromo-2-(piperazin-1-ylmethyl)-1H-indole
PubChem CID117176636
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name5-bromo-2-(piperazin-1-ylmethyl)-1H-indole
SMILESBrc1ccc2[nH]c(CN3CCNCC3)cc2c1
InChIInChI=1S/C13H16BrN3/c14-11-1-2-13-10(7-11)8-12(16-13)9-17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6,9H2
InChIKeyZCUCEOLQJKQKNV-UHFFFAOYSA-N
XLogP2.34
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole?
The IUPAC name of 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole (CID 117176636) is 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole.
What is the SMILES notation for 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole?
The canonical SMILES for 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole is Brc1ccc2[nH]c(CN3CCNCC3)cc2c1.
What is the InChIKey of 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole?
The InChIKey is ZCUCEOLQJKQKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-11-1-2-13-10(7-11)8-12(16-13)9-17-5-3-15-4-6-17/h1-2,7-8,15-16H,3-6,9H2.
What are the key properties of 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole?
5-bromo-2-(piperazin-1-ylmethyl)-1H-indole has a molecular weight of 294.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(piperazin-1-ylmethyl)-1H-indole is sourced from PubChem (CID 117176636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).