(1R,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester

HCID 3943997

Notes Reactions

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Basic information

Standard SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc3c(c2)OCO3)N1
InChIKey: LIPVUDSNGRJSQE-UHFFFAOYSA-N
Molecular formula: C20H18N2O4
Average molar mass: 350.4 g/mol

Names & identifiers

Preferred name: (1R,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester
IUPAC: methyl 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Names & synonyms

(1R,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Estermethyl 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylateSCHEMBL1520300STL507741AKOS037489520

Database identifiers

PubChem CID: 3943997

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 544

Related reactions

6 records

New reaction record

HRID 116018As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 162060As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 808918As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 1125968As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1151744As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2339853As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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