benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H28N2O2 — CID 44527460

IUPACbenzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCCCCC1c2[nH]c3ccccc3c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-2-3-5-14-22-23-20(19-12-8-9-13-21(19)25-23)15-16-26(22)24(27)28-17-18-10-6-4-7-11-18/h4,6-13,22,25H,2-3,5,14-17H2,1H3
InChIKeyJRYKMLBZCCREAJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.98
Rot. Bonds6

About benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 44527460) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID44527460
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namebenzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCCCCC1c2[nH]c3ccccc3c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-2-3-5-14-22-23-20(19-12-8-9-13-21(19)25-23)15-16-26(22)24(27)28-17-18-10-6-4-7-11-18/h4,6-13,22,25H,2-3,5,14-17H2,1H3
InChIKeyJRYKMLBZCCREAJ-UHFFFAOYSA-N
XLogP5.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 44527460) is benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCCCCC1c2[nH]c3ccccc3c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is JRYKMLBZCCREAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-2-3-5-14-22-23-20(19-12-8-9-13-21(19)25-23)15-16-26(22)24(27)28-17-18-10-6-4-7-11-18/h4,6-13,22,25H,2-3,5,14-17H2,1H3.
What are the key properties of benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 44527460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).