1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

HCID 201172CAS 120908-70-5

Substructure search Find similar structures

Basic information

Standard SMILES: c1ccc2c3c([nH]c2c1)C(c1ccc2c(c1)OCO2)NCC3
InChIKey: ZLAJKSCIINOCQJ-UHFFFAOYSA-N
Molecular formula: C18H16N2O2
Average molar mass: 292.3 g/mol
Monoisotopic mass: 292.12117776

Names & identifiers

Preferred name: 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
IUPAC: 1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Names & synonyms

120908-70-51-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carbolineCBDivE_016018SCHEMBL5740140ZLAJKSCIINOCQJ-UHFFFAOYSA-NDTXSID201352187STK505566AKOS005171804AG-690/085140251-(3,4-methylenedioxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline1-(benzo[d][1,3]dioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Database identifiers

CAS: 120908-70-5
PubChem CID: 201172
DTXSID: DTXSID201352187

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 418

Related reactions

36 records

New reaction record

HRID 105314As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 137363As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 170296As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 309597As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 381471As productuspto-grants-2001_10

HRID 681292As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 802410As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 809740As reactantTest data from https://doi.org/10.1039/C8SC04228D

Linked notes

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