2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H19N3 — CID 3867472

IUPAC2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc2ncc(CN3CCc4c([nH]c5ccccc45)C3)cc2c1
InChIInChI=1S/C21H19N3/c1-3-7-19-16(5-1)11-15(12-22-19)13-24-10-9-18-17-6-2-4-8-20(17)23-21(18)14-24/h1-8,11-12,23H,9-10,13-14H2
InChIKeySYJDAESTAINKMQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.27
Rot. Bonds2

About 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 3867472) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID3867472
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc2ncc(CN3CCc4c([nH]c5ccccc45)C3)cc2c1
InChIInChI=1S/C21H19N3/c1-3-7-19-16(5-1)11-15(12-22-19)13-24-10-9-18-17-6-2-4-8-20(17)23-21(18)14-24/h1-8,11-12,23H,9-10,13-14H2
InChIKeySYJDAESTAINKMQ-UHFFFAOYSA-N
XLogP4.27
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.27
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 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 3867472) is 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc2ncc(CN3CCc4c([nH]c5ccccc45)C3)cc2c1.
What is the InChIKey of 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SYJDAESTAINKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-3-7-19-16(5-1)11-15(12-22-19)13-24-10-9-18-17-6-2-4-8-20(17)23-21(18)14-24/h1-8,11-12,23H,9-10,13-14H2.
What are the key properties of 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 313.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-3-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 3867472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).