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

C18H22BrF3N2O2 — CID 162669345

IUPAC2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCc1cn(CC=C(C)C)c2cc(Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21BrN2.C2HF3O2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19;3-2(4,5)1(6)7/h4-5,7,10-11,18H,6,8-9H2,1-3H3;(H,6,7)
InChIKeyASVBUUIBUNQLHM-UHFFFAOYSA-N
MW435.28 g/mol
LogP4.77
Rot. Bonds5

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

2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 162669345) has the molecular formula C18H22BrF3N2O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID162669345
Molecular FormulaC18H22BrF3N2O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCc1cn(CC=C(C)C)c2cc(Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21BrN2.C2HF3O2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19;3-2(4,5)1(6)7/h4-5,7,10-11,18H,6,8-9H2,1-3H3;(H,6,7)
InChIKeyASVBUUIBUNQLHM-UHFFFAOYSA-N
XLogP4.77
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 162669345) is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid is CNCCc1cn(CC=C(C)C)c2cc(Br)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ASVBUUIBUNQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2.C2HF3O2/c1-12(2)7-9-19-11-13(6-8-18-3)15-5-4-14(17)10-16(15)19;3-2(4,5)1(6)7/h4-5,7,10-11,18H,6,8-9H2,1-3H3;(H,6,7).
What are the key properties of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid?
2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 435.28 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162669345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).