[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

C20H19Cl2N3O — CID 146387935

IUPAC[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESNCCc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C20H19Cl2N3O/c21-14-1-2-18-17(10-14)16-4-6-25(11-19(16)24-18)20(26)13-7-12(3-5-23)8-15(22)9-13/h1-2,7-10,24H,3-6,11,23H2
InChIKeyCXEWKMHLYPJNOQ-UHFFFAOYSA-N
MW388.30 g/mol
LogP4.17
Rot. Bonds3

About [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone

[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (PubChem CID 146387935) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
PubChem CID146387935
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
SMILESNCCc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1
InChIInChI=1S/C20H19Cl2N3O/c21-14-1-2-18-17(10-14)16-4-6-25(11-19(16)24-18)20(26)13-7-12(3-5-23)8-15(22)9-13/h1-2,7-10,24H,3-6,11,23H2
InChIKeyCXEWKMHLYPJNOQ-UHFFFAOYSA-N
XLogP4.17
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-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

[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-[3-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 146387755
(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 153405493
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
(6-chloro-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-(3-chlorophenyl)methanone
CID 159614505
[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
CID 153405346
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
6-chloro-N-[2-(3-methylbutylamino)-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42571676
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-chloro-N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42569414

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The IUPAC name of [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone (CID 146387935) is [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone.
What is the SMILES notation for [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The canonical SMILES for [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is NCCc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2)c1.
What is the InChIKey of [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
The InChIKey is CXEWKMHLYPJNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c21-14-1-2-18-17(10-14)16-4-6-25(11-19(16)24-18)20(26)13-7-12(3-5-23)8-15(22)9-13/h1-2,7-10,24H,3-6,11,23H2.
What are the key properties of [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone?
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone has a molecular weight of 388.30 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone is sourced from PubChem (CID 146387935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).