2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C21H18BrN3O — CID 71753370

IUPAC2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cn1ccc2ccc(Br)cc21)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18BrN3O/c22-15-6-5-14-7-9-24(20(14)11-15)13-21(26)25-10-8-19-17(12-25)16-3-1-2-4-18(16)23-19/h1-7,9,11,23H,8,10,12-13H2
InChIKeyOBELAWSCYGWKKP-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.47
Rot. Bonds2

About 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 71753370) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID71753370
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(Cn1ccc2ccc(Br)cc21)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18BrN3O/c22-15-6-5-14-7-9-24(20(14)11-15)13-21(26)25-10-8-19-17(12-25)16-3-1-2-4-18(16)23-19/h1-7,9,11,23H,8,10,12-13H2
InChIKeyOBELAWSCYGWKKP-UHFFFAOYSA-N
XLogP4.47
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 71753370) is 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(Cn1ccc2ccc(Br)cc21)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is OBELAWSCYGWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-15-6-5-14-7-9-24(20(14)11-15)13-21(26)25-10-8-19-17(12-25)16-3-1-2-4-18(16)23-19/h1-7,9,11,23H,8,10,12-13H2.
What are the key properties of 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 408.30 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 71753370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).