2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C20H19Cl2N3O — CID 146387922

IUPAC2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H19Cl2N3O/c21-13-3-1-12(2-4-13)9-17(23)20(26)25-8-7-15-16-10-14(22)5-6-18(16)24-19(15)11-25/h1-6,10,17,24H,7-9,11,23H2
InChIKeyZIXVMIZMSMDTMX-UHFFFAOYSA-N
MW388.30 g/mol
LogP3.93
Rot. Bonds3

About 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 146387922) has the molecular formula C20H19Cl2N3O and a molecular weight of 388.30 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID146387922
Molecular FormulaC20H19Cl2N3O
Molecular Weight388.30 g/mol
Exact Mass387.09
IUPAC Name2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESNC(Cc1ccc(Cl)cc1)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H19Cl2N3O/c21-13-3-1-12(2-4-13)9-17(23)20(26)25-8-7-15-16-10-14(22)5-6-18(16)24-19(15)11-25/h1-6,10,17,24H,7-9,11,23H2
InChIKeyZIXVMIZMSMDTMX-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
[(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
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
[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
6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 146387568
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
CID 166935735
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42570456
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]indol-2-yl)-[3-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 146387755

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (CID 146387922) is 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is NC(Cc1ccc(Cl)cc1)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is ZIXVMIZMSMDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O/c21-13-3-1-12(2-4-13)9-17(23)20(26)25-8-7-15-16-10-14(22)5-6-18(16)24-19(15)11-25/h1-6,10,17,24H,7-9,11,23H2.
What are the key properties of 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 388.30 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 146387922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).