methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate

C21H18N2O2 — CID 163117096

IUPACmethyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
SMILESCOC(=O)c1cccc2c1=CC1c3[nH]c4ccccc4c3CCN1C=2
InChIInChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11-12,19,22H,9-10H2,1H3
InChIKeyAERDNBBGIYQCAS-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.09
Rot. Bonds1

About methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate

methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate (PubChem CID 163117096) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
PubChem CID163117096
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namemethyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
SMILESCOC(=O)c1cccc2c1=CC1c3[nH]c4ccccc4c3CCN1C=2
InChIInChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11-12,19,22H,9-10H2,1H3
InChIKeyAERDNBBGIYQCAS-UHFFFAOYSA-N
XLogP2.09
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
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methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
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methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
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methyl 1-tert-butylperoxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
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methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
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9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate?
The IUPAC name of methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate (CID 163117096) is methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate?
The canonical SMILES for methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate is COC(=O)c1cccc2c1=CC1c3[nH]c4ccccc4c3CCN1C=2.
What is the InChIKey of methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate?
The InChIKey is AERDNBBGIYQCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11-12,19,22H,9-10H2,1H3.
What are the key properties of methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate?
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate is sourced from PubChem (CID 163117096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).