benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

C19H19ClN2O2 — CID 12957531

IUPACbenzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17;/h1-9,17,20-21H,10-12H2;1H
InChIKeyZATADMCICWFHHJ-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.35
Rot. Bonds3

About benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride

benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (PubChem CID 12957531) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
PubChem CID12957531
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Namebenzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)C1Cc2c([nH]c3ccccc23)CN1
InChIInChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17;/h1-9,17,20-21H,10-12H2;1H
InChIKeyZATADMCICWFHHJ-UHFFFAOYSA-N
XLogP3.35
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride 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 benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The IUPAC name of benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride (CID 12957531) is benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)C1Cc2c([nH]c3ccccc23)CN1.
What is the InChIKey of benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
The InChIKey is ZATADMCICWFHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)17-10-15-14-8-4-5-9-16(14)21-18(15)11-20-17;/h1-9,17,20-21H,10-12H2;1H.
What are the key properties of benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride?
benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride is sourced from PubChem (CID 12957531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).