chempirical

Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate

C20H18N2O4CAS 171596-41-1350.37 g/mol

Open in Covalent MOL file
OONHOONH
AcetalEsterEtherSecondary amine

Properties

Molecular formula
C20H18N2O4
Molar mass
350.37 g/mol
Exact mass
350.1267 Da
Melting point
154–155 °C
logP
2.67Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
171596-41-1
SMILES
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1
InChIKey
LIPVUDSNGRJSQE-CRAIPNDOSA-N
InChI
InChI=1S/C20H18N2O4/c1-24-20(23)15-9-13-12-4-2-3-5-14(12)21-19(13)18(22-15)11-6-7-16-17(8-11)26-10-25-16/h2-8,15,18,21-22H,9-10H2,1H3/t15-,18-/m1/s1

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Names and synonyms

2 names
  • 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-, methyl ester, (1R,3R)-
  • 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-, methyl ester, (1R-cis)-

Work with Methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-B]indole-3-carboxylate

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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