methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

C13H14N2O2 — CID 141153666

IUPACmethyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1CC2C(=Nc3ccccc32)CN1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,9,11,14H,6-7H2,1H3
InChIKeyFPLQFAXQJSXZCX-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.39
Rot. Bonds1

About methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 141153666) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID141153666
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1CC2C(=Nc3ccccc32)CN1
InChIInChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,9,11,14H,6-7H2,1H3
InChIKeyFPLQFAXQJSXZCX-UHFFFAOYSA-N
XLogP1.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

Methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 2736972
Methyl (2R)-1,2,3,4-tetrahydro-2-quinolinecarboxylate
CID 6927639
Methyl (2S)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 6927640
3h-Indole-3-propanoic acid,a-amino-
CID 12998164
N-acetyl-a,b-didehydro-l-tryptophan
CID 129661645
Methyl 1,2,3,4-tetrahydroquinoline-2-carboxylate Hydrochloride
CID 2747398
rac-methyl (3aR,4S,9bS)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate
CID 15205814
1-Methyl-tetrahydro-beta-carboline-1-carboxylic acid
CID 129719204
[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]indol-1-ium-3-yl]-dimethylsulfanium
CID 135009584
ethyl 8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 17744778
ethyl (3aR,4R,9bR)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 42427349
ethyl (3aR,4R,9bS)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 42427351

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate (CID 141153666) is methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1CC2C(=Nc3ccccc32)CN1.
What is the InChIKey of methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FPLQFAXQJSXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,9,11,14H,6-7H2,1H3.
What are the key properties of methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate?
methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,4a-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141153666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).