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

C20H18Cl3N3O — CID 153405493

IUPAC(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESO=C([C@@H](Cc1cccc(Cl)c1)NCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H18Cl3N3O/c21-13-3-1-2-12(8-13)9-18(25-23)20(27)26-7-6-15-16-10-14(22)4-5-17(16)24-19(15)11-26/h1-5,8,10,18,24-25H,6-7,9,11H2/t18-/m1/s1
InChIKeyKJGLGCMTRSDJSH-GOSISDBHSA-N
MW422.74 g/mol
LogP4.71
Rot. Bonds4

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

(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 153405493) has the molecular formula C20H18Cl3N3O and a molecular weight of 422.74 g/mol. Its IUPAC name is (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID153405493
Molecular FormulaC20H18Cl3N3O
Molecular Weight422.74 g/mol
Exact Mass421.05
IUPAC Name(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESO=C([C@@H](Cc1cccc(Cl)c1)NCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H18Cl3N3O/c21-13-3-1-2-12(8-13)9-18(25-23)20(27)26-7-6-15-16-10-14(22)4-5-17(16)24-19(15)11-26/h1-5,8,10,18,24-25H,6-7,9,11H2/t18-/m1/s1
InChIKeyKJGLGCMTRSDJSH-GOSISDBHSA-N
XLogP4.71
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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)-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-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
[3-(2-aminoethyl)-5-chlorophenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387935
5-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-formamido-N-methyl-5-oxopentanamide
CID 166935735
6-chloro-N-(2-morpholin-4-yl-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 42535074
(3-amino-5-chlorophenyl)-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387991
N-[3-(3-acetamidoanilino)-3-oxopropyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29140777
(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-[3-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 146387755
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-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 29139165

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of (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) is (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is O=C([C@@H](Cc1cccc(Cl)c1)NCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is KJGLGCMTRSDJSH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18Cl3N3O/c21-13-3-1-2-12(8-13)9-18(25-23)20(27)26-7-6-15-16-10-14(22)4-5-17(16)24-19(15)11-26/h1-5,8,10,18,24-25H,6-7,9,11H2/t18-/m1/s1.
What are the key properties of (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
(2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 422.74 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(chloroamino)-3-(3-chlorophenyl)-1-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 153405493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).