3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine

C13H17BrN2 — CID 84642820

IUPAC3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine
SMILESCNCCCc1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C13H17BrN2/c1-9-11-8-10(14)5-6-13(11)16-12(9)4-3-7-15-2/h5-6,8,15-16H,3-4,7H2,1-2H3
InChIKeyKLJZXBYOWPPQOT-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.39
Rot. Bonds4

About 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine

3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine (PubChem CID 84642820) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine
PubChem CID84642820
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine
SMILESCNCCCc1[nH]c2ccc(Br)cc2c1C
InChIInChI=1S/C13H17BrN2/c1-9-11-8-10(14)5-6-13(11)16-12(9)4-3-7-15-2/h5-6,8,15-16H,3-4,7H2,1-2H3
InChIKeyKLJZXBYOWPPQOT-UHFFFAOYSA-N
XLogP3.39
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine (CID 84642820) is 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine is CNCCCc1[nH]c2ccc(Br)cc2c1C.
What is the InChIKey of 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine?
The InChIKey is KLJZXBYOWPPQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-9-11-8-10(14)5-6-13(11)16-12(9)4-3-7-15-2/h5-6,8,15-16H,3-4,7H2,1-2H3.
What are the key properties of 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine?
3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine has a molecular weight of 281.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-methyl-1H-indol-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 84642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).