1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate

C13H14N2O2 — CID 4247395

IUPAC1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
SMILESCC1(C(=O)[O-])[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyCNUNWGNKMNLSTM-UHFFFAOYSA-N
MW230.27 g/mol
LogP-0.75
Rot. Bonds1

About 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate

1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate (PubChem CID 4247395) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate.

Molecular Properties

Compound Name1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
PubChem CID4247395
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate
SMILESCC1(C(=O)[O-])[NH2+]CCc2c1[nH]c1ccccc21
InChIInChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyCNUNWGNKMNLSTM-UHFFFAOYSA-N
XLogP-0.75
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,2'-pyrrolidin-1-ium]
CID 6923539
1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxamide
CID 12708178
(1R)-1-iodo-1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71178701
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
acetic acid;(1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)methanol
CID 22766912
(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
CID 8016305
3-ethyl-3-methyl-2,4-dihydro-1H-cyclopenta[b]indole
CID 45098939
(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanoate
CID 7092742
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
(3R)-5-bromospiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]-2-one
CID 7372065
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate?
The IUPAC name of 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate (CID 4247395) is 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate.
What is the SMILES notation for 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate?
The canonical SMILES for 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate is CC1(C(=O)[O-])[NH2+]CCc2c1[nH]c1ccccc21.
What is the InChIKey of 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate?
The InChIKey is CNUNWGNKMNLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate?
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate has a molecular weight of 230.27 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1-carboxylate is sourced from PubChem (CID 4247395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).