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

C13H10N2O2 — CID 175828193

IUPACmethyl 4H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1=NC=C2N=c3ccccc3=C2C1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,7H,6H2,1H3
InChIKeyXZMWBJOEIFKTME-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.33
Rot. Bonds1

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

methyl 4H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 175828193) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is methyl 4H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID175828193
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Namemethyl 4H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)C1=NC=C2N=c3ccccc3=C2C1
InChIInChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,7H,6H2,1H3
InChIKeyXZMWBJOEIFKTME-UHFFFAOYSA-N
XLogP0.33
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 4H-pyrido[3,4-b]indole-3-carboxylate (CID 175828193) is methyl 4H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 4H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 4H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)C1=NC=C2N=c3ccccc3=C2C1.
What is the InChIKey of methyl 4H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XZMWBJOEIFKTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,7H,6H2,1H3.
What are the key properties of methyl 4H-pyrido[3,4-b]indole-3-carboxylate?
methyl 4H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 226.24 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 175828193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).