methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate

C15H12N2O3 — CID 11737244

IUPACmethyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C)c2c(C=O)n1
InChIInChI=1S/C15H12N2O3/c1-17-13-6-4-3-5-9(13)10-7-11(15(19)20-2)16-12(8-18)14(10)17/h3-8H,1-2H3
InChIKeySSUAZQBUQOYREM-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.33
Rot. Bonds2

About methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate

methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 11737244) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
PubChem CID11737244
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Namemethyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c3ccccc3n(C)c2c(C=O)n1
InChIInChI=1S/C15H12N2O3/c1-17-13-6-4-3-5-9(13)10-7-11(15(19)20-2)16-12(8-18)14(10)17/h3-8H,1-2H3
InChIKeySSUAZQBUQOYREM-UHFFFAOYSA-N
XLogP2.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate (CID 11737244) is methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c3ccccc3n(C)c2c(C=O)n1.
What is the InChIKey of methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SSUAZQBUQOYREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-17-13-6-4-3-5-9(13)10-7-11(15(19)20-2)16-12(8-18)14(10)17/h3-8H,1-2H3.
What are the key properties of methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate?
methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11737244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).