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

C14H13N2O2+ — CID 15630152

IUPACmethyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12
InChIInChI=1S/C14H12N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3/p+1
InChIKeyUUMQQVGTICTWCW-UHFFFAOYSA-O
MW241.27 g/mol
LogP1.93
Rot. Bonds1

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

methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 15630152) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID15630152
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Namemethyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESCOC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12
InChIInChI=1S/C14H12N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3/p+1
InChIKeyUUMQQVGTICTWCW-UHFFFAOYSA-O
XLogP1.93
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 15630152) is methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate is COC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12.
What is the InChIKey of methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is UUMQQVGTICTWCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O2/c1-16-8-12-10(7-13(16)14(17)18-2)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3/p+1.
What are the key properties of methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-9H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 15630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).