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

C16H22N2 — CID 10847766

IUPAC2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H22N2/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18/h4-5,7-8,17H,2-3,6,9-12H2,1H3
InChIKeyOMZMLWXQELNEIX-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.72
Rot. Bonds4

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

2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10847766) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10847766
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCCN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C16H22N2/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18/h4-5,7-8,17H,2-3,6,9-12H2,1H3
InChIKeyOMZMLWXQELNEIX-UHFFFAOYSA-N
XLogP3.72
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10847766) is 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCCN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is OMZMLWXQELNEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-6-10-18-11-9-14-13-7-4-5-8-15(13)17-16(14)12-18/h4-5,7-8,17H,2-3,6,9-12H2,1H3.
What are the key properties of 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 242.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10847766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).