6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

C13H15BrN2 — CID 84743392

IUPAC6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccc(Br)cc23)CN1
InChIInChI=1S/C13H15BrN2/c1-13(2)6-10-9-5-8(14)3-4-11(9)16-12(10)7-15-13/h3-5,15-16H,6-7H2,1-2H3
InChIKeyGHTKIGFKFLMLDY-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.35
Rot. Bonds

About 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole

6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 84743392) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID84743392
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC1(C)Cc2c([nH]c3ccc(Br)cc23)CN1
InChIInChI=1S/C13H15BrN2/c1-13(2)6-10-9-5-8(14)3-4-11(9)16-12(10)7-15-13/h3-5,15-16H,6-7H2,1-2H3
InChIKeyGHTKIGFKFLMLDY-UHFFFAOYSA-N
XLogP3.35
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole (CID 84743392) is 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is CC1(C)Cc2c([nH]c3ccc(Br)cc23)CN1.
What is the InChIKey of 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GHTKIGFKFLMLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-13(2)6-10-9-5-8(14)3-4-11(9)16-12(10)7-15-13/h3-5,15-16H,6-7H2,1-2H3.
What are the key properties of 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole?
6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 279.18 g/mol, XLogP of 3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 84743392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).