6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole

C13H15BrN2 — CID 90693258

IUPAC6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole
SMILESCc1[nH]c2cc(Br)ccc2c1C1CN(C)C1
InChIInChI=1S/C13H15BrN2/c1-8-13(9-6-16(2)7-9)11-4-3-10(14)5-12(11)15-8/h3-5,9,15H,6-7H2,1-2H3
InChIKeyDYROBMVKIGAWKK-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.27
Rot. Bonds1

About 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole

6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole (PubChem CID 90693258) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole.

Molecular Properties

Compound Name6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole
PubChem CID90693258
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole
SMILESCc1[nH]c2cc(Br)ccc2c1C1CN(C)C1
InChIInChI=1S/C13H15BrN2/c1-8-13(9-6-16(2)7-9)11-4-3-10(14)5-12(11)15-8/h3-5,9,15H,6-7H2,1-2H3
InChIKeyDYROBMVKIGAWKK-UHFFFAOYSA-N
XLogP3.27
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole?
The IUPAC name of 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole (CID 90693258) is 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole.
What is the SMILES notation for 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole?
The canonical SMILES for 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole is Cc1[nH]c2cc(Br)ccc2c1C1CN(C)C1.
What is the InChIKey of 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole?
The InChIKey is DYROBMVKIGAWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-8-13(9-6-16(2)7-9)11-4-3-10(14)5-12(11)15-8/h3-5,9,15H,6-7H2,1-2H3.
What are the key properties of 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole?
6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole has a molecular weight of 279.18 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-(1-methylazetidin-3-yl)-1H-indole is sourced from PubChem (CID 90693258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).