2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride

C16H22BrClN2 — CID 56675778

IUPAC2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIInChI=1S/C16H21BrN2.ClH/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15;/h5-7,10,18-19H,1,8-9H2,2-4H3;1H
InChIKeyGEZWEAPBLKXKGN-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.58
Rot. Bonds5

About 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride

2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride (PubChem CID 56675778) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride
PubChem CID56675778
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride
SMILESC=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl
InChIInChI=1S/C16H21BrN2.ClH/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15;/h5-7,10,18-19H,1,8-9H2,2-4H3;1H
InChIKeyGEZWEAPBLKXKGN-UHFFFAOYSA-N
XLogP4.58
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride?
The IUPAC name of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride (CID 56675778) is 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride is C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC.Cl.
What is the InChIKey of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride?
The InChIKey is GEZWEAPBLKXKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2.ClH/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15;/h5-7,10,18-19H,1,8-9H2,2-4H3;1H.
What are the key properties of 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride?
2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride has a molecular weight of 357.72 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-N-methylethanamine;hydrochloride is sourced from PubChem (CID 56675778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).