[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium

C20H20Cl2N3O+ — CID 153405346

IUPAC[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@H](Cc1ccccc1Cl)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H19Cl2N3O/c21-13-5-6-18-15(10-13)14-7-8-25(11-19(14)24-18)20(26)17(23)9-12-3-1-2-4-16(12)22/h1-6,10,17,24H,7-9,11,23H2/p+1/t17-/m1/s1
InChIKeyNYODPNVUWONLJZ-QGZVFWFLSA-O
MW389.31 g/mol
LogP3.21
Rot. Bonds3

About [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium

[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium (PubChem CID 153405346) has the molecular formula C20H20Cl2N3O+ and a molecular weight of 389.31 g/mol. Its IUPAC name is [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
PubChem CID153405346
Molecular FormulaC20H20Cl2N3O+
Molecular Weight389.31 g/mol
Exact Mass388.10
IUPAC Name[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium
SMILES[NH3+][C@H](Cc1ccccc1Cl)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H19Cl2N3O/c21-13-5-6-18-15(10-13)14-7-8-25(11-19(14)24-18)20(26)17(23)9-12-3-1-2-4-16(12)22/h1-6,10,17,24H,7-9,11,23H2/p+1/t17-/m1/s1
InChIKeyNYODPNVUWONLJZ-QGZVFWFLSA-O
XLogP3.21
TPSA63.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 146387922
(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
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
CID 166935735
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
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-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165
2-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,5-dichlorophenyl)ethanone
CID 146381498
methyl 1-[2-[(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)amino]acetyl]piperidine-4-carboxylate
CID 42535556
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 [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(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) is [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium is [NH3+][C@H](Cc1ccccc1Cl)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is NYODPNVUWONLJZ-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H19Cl2N3O/c21-13-5-6-18-15(10-13)14-7-8-25(11-19(14)24-18)20(26)17(23)9-12-3-1-2-4-16(12)22/h1-6,10,17,24H,7-9,11,23H2/p+1/t17-/m1/s1.
What are the key properties of [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium?
[(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 389.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 153405346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).