methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C20H16N2O3 — CID 5421928

IUPACmethyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H16N2O3/c1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3
InChIKeyDLJSIHKHRSSGNV-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.18
Rot. Bonds3

About methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 5421928) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID5421928
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Namemethyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H16N2O3/c1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3
InChIKeyDLJSIHKHRSSGNV-UHFFFAOYSA-N
XLogP4.18
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4-methoxyphenyl)-9H-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 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 5421928) is methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DLJSIHKHRSSGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19/h3-11,21H,1-2H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 5421928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).