1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one

C16H19BrN2O — CID 42568678

IUPAC1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)15(20)19-8-7-13-11(9-19)10-5-4-6-12(17)14(10)18-13/h4-6,18H,7-9H2,1-3H3
InChIKeyFZHZRDKLSZYLAC-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.86
Rot. Bonds

About 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one

1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 42568678) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID42568678
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1
InChIInChI=1S/C16H19BrN2O/c1-16(2,3)15(20)19-8-7-13-11(9-19)10-5-4-6-12(17)14(10)18-13/h4-6,18H,7-9H2,1-3H3
InChIKeyFZHZRDKLSZYLAC-UHFFFAOYSA-N
XLogP3.86
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.86
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 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one (CID 42568678) is 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1.
What is the InChIKey of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is FZHZRDKLSZYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-16(2,3)15(20)19-8-7-13-11(9-19)10-5-4-6-12(17)14(10)18-13/h4-6,18H,7-9H2,1-3H3.
What are the key properties of 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one?
1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 335.25 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42568678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).