3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole

C18H25BrN2 — CID 84646915

IUPAC3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole
SMILESCn1c(C2CCNCC2)c(Br)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C18H25BrN2/c1-18(2,3)13-5-6-15-14(11-13)16(19)17(21(15)4)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyRUQDYOAZEJONQK-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.71
Rot. Bonds1

About 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole

3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole (PubChem CID 84646915) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole
PubChem CID84646915
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole
SMILESCn1c(C2CCNCC2)c(Br)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C18H25BrN2/c1-18(2,3)13-5-6-15-14(11-13)16(19)17(21(15)4)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3
InChIKeyRUQDYOAZEJONQK-UHFFFAOYSA-N
XLogP4.71
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-1-methyl-3-piperidin-4-ylindole
CID 58080359
1,3-dimethyl-2-piperidin-4-ylindole
CID 84625558
3-bromo-7-methoxy-1-methyl-2-piperidin-4-ylindole
CID 84646062
5-bromo-1,2-dimethyl-3-piperidin-4-ylindole
CID 82278169
6-tert-butyl-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 82497329
4,13-ditert-butyl-8-methyl-8-azatetracyclo[7.5.0.02,7.010,12]tetradeca-1(9),2(7),3,5,13-pentaene
CID 142301630
5-chloro-1,3-dimethyl-2-pyrrolidin-3-ylindole
CID 84633326
2-bromo-3-piperidin-4-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 84644817
2,5-ditert-butyl-1,3-dimethylindole
CID 59882822
4-(2-bromo-4-tert-butylphenoxy)piperidine
CID 56830744
6-tert-butyl-2-piperidin-4-yl-1H-benzimidazole
CID 82184491
4-(5-tert-butyl-2-methoxyphenyl)azepane
CID 82302415

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole?
The IUPAC name of 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole (CID 84646915) is 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole.
What is the SMILES notation for 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole?
The canonical SMILES for 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole is Cn1c(C2CCNCC2)c(Br)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole?
The InChIKey is RUQDYOAZEJONQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-18(2,3)13-5-6-15-14(11-13)16(19)17(21(15)4)12-7-9-20-10-8-12/h5-6,11-12,20H,7-10H2,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole?
3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole has a molecular weight of 349.32 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-1-methyl-2-piperidin-4-ylindole is sourced from PubChem (CID 84646915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).