2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine

C16H21BrN2 — CID 10471289

IUPAC2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(CC=C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3
InChIKeyRIZGZSWDTUGJAE-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.13
Rot. Bonds5

About 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine

2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine (PubChem CID 10471289) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
PubChem CID10471289
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(CC=C(C)C)c2cc(Br)ccc12
InChIInChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3
InChIKeyRIZGZSWDTUGJAE-UHFFFAOYSA-N
XLogP4.13
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine (CID 10471289) is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine is CNCCc1cn(CC=C(C)C)c2cc(Br)ccc12.
What is the InChIKey of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
The InChIKey is RIZGZSWDTUGJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19/h4-5,7,10-11,18H,6,8-9H2,1-3H3.
What are the key properties of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine?
2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine has a molecular weight of 321.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 10471289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).