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

C18H25BrN2 — CID 132510886

IUPAC5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole
SMILESCCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN2/c1-2-3-11-21-14-15(13-20-9-5-4-6-10-20)17-12-16(19)7-8-18(17)21/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyMNDUZCSWXWDMGB-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.19
Rot. Bonds5

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

5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole (PubChem CID 132510886) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole.

Molecular Properties

Compound Name5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole
PubChem CID132510886
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole
SMILESCCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C18H25BrN2/c1-2-3-11-21-14-15(13-20-9-5-4-6-10-20)17-12-16(19)7-8-18(17)21/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyMNDUZCSWXWDMGB-UHFFFAOYSA-N
XLogP5.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole?
The IUPAC name of 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole (CID 132510886) is 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole.
What is the SMILES notation for 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole?
The canonical SMILES for 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole is CCCCn1cc(CN2CCCCC2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole?
The InChIKey is MNDUZCSWXWDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-2-3-11-21-14-15(13-20-9-5-4-6-10-20)17-12-16(19)7-8-18(17)21/h7-8,12,14H,2-6,9-11,13H2,1H3.
What are the key properties of 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole?
5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole has a molecular weight of 349.32 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-3-(piperidin-1-ylmethyl)indole is sourced from PubChem (CID 132510886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).