benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C19H18N2O2 — CID 685827

IUPACbenzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H18N2O2/c22-19(23-13-14-6-2-1-3-7-14)21-11-10-18-16(12-21)15-8-4-5-9-17(15)20-18/h1-9,20H,10-13H2
InChIKeyWPRCHQQUYWUWBB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.86
Rot. Bonds2

About benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 685827) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID685827
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Namebenzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C19H18N2O2/c22-19(23-13-14-6-2-1-3-7-14)21-11-10-18-16(12-21)15-8-4-5-9-17(15)20-18/h1-9,20H,10-13H2
InChIKeyWPRCHQQUYWUWBB-UHFFFAOYSA-N
XLogP3.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 685827) is benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is O=C(OCc1ccccc1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WPRCHQQUYWUWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c22-19(23-13-14-6-2-1-3-7-14)21-11-10-18-16(12-21)15-8-4-5-9-17(15)20-18/h1-9,20H,10-13H2.
What are the key properties of benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 685827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).