methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate

C14H14N2O2 — CID 137176430

IUPACmethyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN=C(C)c2[nH]c3ccccc3c21
InChIInChI=1S/C14H14N2O2/c1-8-13-12(10(7-15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,10,16H,7H2,1-2H3
InChIKeyHOHTYDHHIFRPHP-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.25
Rot. Bonds1

About methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate

methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate (PubChem CID 137176430) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
PubChem CID137176430
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namemethyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate
SMILESCOC(=O)C1CN=C(C)c2[nH]c3ccccc3c21
InChIInChI=1S/C14H14N2O2/c1-8-13-12(10(7-15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,10,16H,7H2,1-2H3
InChIKeyHOHTYDHHIFRPHP-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5,6,7,12-tetrahydroindolo[3,2-c]carbazole-6,7-dicarboxylate
CID 100955123
methyl (3S)-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 10776668
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl (1S,4S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylate
CID 118868605
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-11-carboxylate
CID 57141236
methyl 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-4-carboxylate
CID 118868557
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 (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate?
The IUPAC name of methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate (CID 137176430) is methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate?
The canonical SMILES for methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate is COC(=O)C1CN=C(C)c2[nH]c3ccccc3c21.
What is the InChIKey of methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate?
The InChIKey is HOHTYDHHIFRPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-8-13-12(10(7-15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,10,16H,7H2,1-2H3.
What are the key properties of methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate?
methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-4-carboxylate is sourced from PubChem (CID 137176430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).