1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole

C21H23BrN2 — CID 132510882

IUPAC1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole
SMILESBrc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1
InChIInChI=1S/C21H23BrN2/c22-19-9-10-21-20(13-19)18(15-23-11-5-2-6-12-23)16-24(21)14-17-7-3-1-4-8-17/h1,3-4,7-10,13,16H,2,5-6,11-12,14-15H2
InChIKeyNGXDEUPDHNTODL-UHFFFAOYSA-N
MW383.33 g/mol
LogP5.44
Rot. Bonds4

About 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole

1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole (PubChem CID 132510882) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole
PubChem CID132510882
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC Name1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole
SMILESBrc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1
InChIInChI=1S/C21H23BrN2/c22-19-9-10-21-20(13-19)18(15-23-11-5-2-6-12-23)16-24(21)14-17-7-3-1-4-8-17/h1,3-4,7-10,13,16H,2,5-6,11-12,14-15H2
InChIKeyNGXDEUPDHNTODL-UHFFFAOYSA-N
XLogP5.44
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.33
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole?
The IUPAC name of 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole (CID 132510882) is 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole.
What is the SMILES notation for 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole?
The canonical SMILES for 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole is Brc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole?
The InChIKey is NGXDEUPDHNTODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2/c22-19-9-10-21-20(13-19)18(15-23-11-5-2-6-12-23)16-24(21)14-17-7-3-1-4-8-17/h1,3-4,7-10,13,16H,2,5-6,11-12,14-15H2.
What are the key properties of 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole?
1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole has a molecular weight of 383.33 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-(piperidin-1-ylmethyl)indole is sourced from PubChem (CID 132510882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).