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

C19H19ClN2O2 — CID 141158550

IUPACbenzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)18-17-15(10-11-20-18)14-8-4-5-9-16(14)21-17;/h1-9,18,20-21H,10-12H2;1H/t18-;/m0./s1
InChIKeyCEUOUISITQFHDR-FERBBOLQSA-N
MW342.83 g/mol
LogP3.52
Rot. Bonds3

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

benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride (PubChem CID 141158550) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
PubChem CID141158550
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Namebenzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)18-17-15(10-11-20-18)14-8-4-5-9-16(14)21-17;/h1-9,18,20-21H,10-12H2;1H/t18-;/m0./s1
InChIKeyCEUOUISITQFHDR-FERBBOLQSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride (CID 141158550) is benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)[C@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride?
The InChIKey is CEUOUISITQFHDR-FERBBOLQSA-N. The full InChI is InChI=1S/C19H18N2O2.ClH/c22-19(23-12-13-6-2-1-3-7-13)18-17-15(10-11-20-18)14-8-4-5-9-16(14)21-17;/h1-9,18,20-21H,10-12H2;1H/t18-;/m0./s1.
What are the key properties of benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride?
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride has a molecular weight of 342.83 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride is sourced from PubChem (CID 141158550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).