methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C14H15N2O3- — CID 141093610

IUPACmethyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1[O-]
InChIInChI=1S/C14H15N2O3/c1-8-13-10(7-12(16(8)18)14(17)19-2)9-5-3-4-6-11(9)15-13/h3-6,8,12,15H,7H2,1-2H3/q-1
InChIKeyARYKLGRIOVWAMP-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.13
Rot. Bonds1

About methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 141093610) has the molecular formula C14H15N2O3- and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID141093610
Molecular FormulaC14H15N2O3-
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Namemethyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1[O-]
InChIInChI=1S/C14H15N2O3/c1-8-13-10(7-12(16(8)18)14(17)19-2)9-5-3-4-6-11(9)15-13/h3-6,8,12,15H,7H2,1-2H3/q-1
InChIKeyARYKLGRIOVWAMP-UHFFFAOYSA-N
XLogP2.13
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chloroacetyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 118884654
methyl 2-acetyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3772563
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505
methyl (3S)-2-formyl-1-pyridin-4-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 89248620
methyl 2-acetyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3472337
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6937468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
methyl (1R,3R)-2-(2-chloroacetyl)-1-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 162461504

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 141093610) is methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1[O-].
What is the InChIKey of methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is ARYKLGRIOVWAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O3/c1-8-13-10(7-12(16(8)18)14(17)19-2)9-5-3-4-6-11(9)15-13/h3-6,8,12,15H,7H2,1-2H3/q-1.
What are the key properties of methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141093610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).