(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C21H19BrN2O3 — CID 43060963

IUPAC(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C21H19BrN2O3/c1-12-20(27-19-5-3-2-4-18(19)26-12)21(25)24-9-8-17-15(11-24)14-10-13(22)6-7-16(14)23-17/h2-7,10,12,20,23H,8-9,11H2,1H3
InChIKeyZCLXUVGAXYHKGB-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.04
Rot. Bonds1

About (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone

(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 43060963) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID43060963
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C21H19BrN2O3/c1-12-20(27-19-5-3-2-4-18(19)26-12)21(25)24-9-8-17-15(11-24)14-10-13(22)6-7-16(14)23-17/h2-7,10,12,20,23H,8-9,11H2,1H3
InChIKeyZCLXUVGAXYHKGB-UHFFFAOYSA-N
XLogP4.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 43060957
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
CID 35795598
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-nitrofuran-2-yl)methanone
CID 33189898
2-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-N-(4-oxooxolan-3-yl)cyclohexane-1-carboxamide
CID 175467005
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43060960
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360

Frequently Asked Questions

What is the IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 43060963) is (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CC1Oc2ccccc2OC1C(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is ZCLXUVGAXYHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-12-20(27-19-5-3-2-4-18(19)26-12)21(25)24-9-8-17-15(11-24)14-10-13(22)6-7-16(14)23-17/h2-7,10,12,20,23H,8-9,11H2,1H3.
What are the key properties of (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 427.30 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 43060963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).