methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C13H14N2O3 — CID 141093622

IUPACmethyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C[NH+]1[O-]
InChIInChI=1S/C13H14N2O3/c1-18-13(16)12-6-9-8-4-2-3-5-10(8)14-11(9)7-15(12)17/h2-5,12,14-15H,6-7H2,1H3
InChIKeyISBCUOZMPYGPCC-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.15
Rot. Bonds1

About methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 141093622) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID141093622
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C[NH+]1[O-]
InChIInChI=1S/C13H14N2O3/c1-18-13(16)12-6-9-8-4-2-3-5-10(8)14-11(9)7-15(12)17/h2-5,12,14-15H,6-7H2,1H3
InChIKeyISBCUOZMPYGPCC-UHFFFAOYSA-N
XLogP0.15
TPSA69.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 139246585
methyl (1R,3S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 707583

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 141093622) is methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C[NH+]1[O-].
What is the InChIKey of methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is ISBCUOZMPYGPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-13(16)12-6-9-8-4-2-3-5-10(8)14-11(9)7-15(12)17/h2-5,12,14-15H,6-7H2,1H3.
What are the key properties of methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 141093622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).