9-benzylpyrido[3,4-b]indole-3-carboxylic acid

C19H14N2O2 — CID 23112849

IUPAC9-benzylpyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C19H14N2O2/c22-19(23)16-10-15-14-8-4-5-9-17(14)21(18(15)11-20-16)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,22,23)
InChIKeyXWSHDDSAYJHJSL-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.94
Rot. Bonds3

About 9-benzylpyrido[3,4-b]indole-3-carboxylic acid

9-benzylpyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 23112849) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 9-benzylpyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name9-benzylpyrido[3,4-b]indole-3-carboxylic acid
PubChem CID23112849
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name9-benzylpyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C19H14N2O2/c22-19(23)16-10-15-14-8-4-5-9-17(14)21(18(15)11-20-16)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,22,23)
InChIKeyXWSHDDSAYJHJSL-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-benzylpyrido[3,4-b]indole-3-carboxylic acid 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 9-benzylpyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 9-benzylpyrido[3,4-b]indole-3-carboxylic acid (CID 23112849) is 9-benzylpyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 9-benzylpyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 9-benzylpyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of 9-benzylpyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is XWSHDDSAYJHJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c22-19(23)16-10-15-14-8-4-5-9-17(14)21(18(15)11-20-16)12-13-6-2-1-3-7-13/h1-11H,12H2,(H,22,23).
What are the key properties of 9-benzylpyrido[3,4-b]indole-3-carboxylic acid?
9-benzylpyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylpyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 23112849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).