Rhetsinine

HCID 99652

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Basic information

CAS: 526-43-2
Standard SMILES: CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O
InChIKey: RAEOYMOPVHBBKE-UHFFFAOYSA-N
Molecular formula: C19H17N3O2
Average molar mass: 319.4 g/mol
Monoisotopic mass: 319.13207679

Overview

Rhetsinine has been reported in Tetradium ruticarpum and Vepris soyauxii with data available.

Names & identifiers

Preferred name: Rhetsinine
IUPAC: 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one
English name: 2-[2-(Methylamino)benzoyl]-3,4-dihydro-β-carboline-1(2H)-one
Molecular formula: C19H17N3O2
Molecular weight: 319.36

Names & synonyms

Rhetsinine526-43-22-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-oneYQ7LSR9JJANSC-2583151H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-2-(2-(methyamino)benzoyl)-DTXSID302005762-(2-(methylamino)benzoyl)-4,9-dihydro-3H-pyrido(3,4-b)indol-1-oneRefChem:1098032DTXCID601230672-(2-(Methylamino)benzoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-oneCHEMBL508030

Show more names

Rhetsinin2-[2-(Methylamino)benzoyl]-3,4-dihydro-β-carboline-1(2H)-one2,3,4,9-Tetrahydro-2-[2-(methylamino)benzoyl]-1H-pyrido[3,4-b]indol-1-one1H-Pyrido[3,4-b]indol-1-one, 2,3,4,9-tetrahydro-2-[2-(methylamino)benzoyl]-

2-[2-(Methylamino)benzoyl]-3,4-dihydro-beta-carboline-1(2H)-one2-[2-(Methylamino)benzoyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-oneNSC258315NSC 258315Spectrum_001552SpecPlus_000722UNII-YQ7LSR9JJASpectrum2_001661

Database identifiers

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 65.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 24
Formal charge: 0
Complexity: 509

Experimental & physicochemical properties

Collision Cross Section · 2 items

166.5 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

170.72 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Boiling point: 609.5 · 609.5±55.0 °C(Predicted)
Density: 1.372 · 1.372±0.06 g/cm3 (20 ºC 760 Torr)
pka: 14.94 · 14.94±0.20(Predicted)
FDA UNII: 7 LSR9JJA · YQ7LSR9JJA

Chemistry & industry

Applications

UsesHydroxyevodiamine is an alkaloid with potential cytotoxicity against the proliferation of cancer cells.

Upstream & downstream products

Upstream raw materials

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one Methyl 2-(methylamino)benzoate

Suppliers4 total

无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]

TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]

四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]

湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]

Related reactions

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