8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride

C22H21Cl2N3 — CID 54586688

IUPAC8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CN(CCc1ccc2ccccc2n1)CC3
InChIInChI=1S/C22H20ClN3.ClH/c23-16-6-8-21-18(13-16)19-14-26(12-10-22(19)25-21)11-9-17-7-5-15-3-1-2-4-20(15)24-17;/h1-8,13,25H,9-12,14H2;1H
InChIKeyGCTQDSJQYQZLLG-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.39
Rot. Bonds3

About 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride

8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride (PubChem CID 54586688) has the molecular formula C22H21Cl2N3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
PubChem CID54586688
Molecular FormulaC22H21Cl2N3
Molecular Weight398.34 g/mol
Exact Mass397.11
IUPAC Name8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
SMILESCl.Clc1ccc2[nH]c3c(c2c1)CN(CCc1ccc2ccccc2n1)CC3
InChIInChI=1S/C22H20ClN3.ClH/c23-16-6-8-21-18(13-16)19-14-26(12-10-22(19)25-21)11-9-17-7-5-15-3-1-2-4-20(15)24-17;/h1-8,13,25H,9-12,14H2;1H
InChIKeyGCTQDSJQYQZLLG-UHFFFAOYSA-N
XLogP5.39
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.39
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 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride (CID 54586688) is 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride is Cl.Clc1ccc2[nH]c3c(c2c1)CN(CCc1ccc2ccccc2n1)CC3.
What is the InChIKey of 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
The InChIKey is GCTQDSJQYQZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3.ClH/c23-16-6-8-21-18(13-16)19-14-26(12-10-22(19)25-21)11-9-17-7-5-15-3-1-2-4-20(15)24-17;/h1-8,13,25H,9-12,14H2;1H.
What are the key properties of 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride?
8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride has a molecular weight of 398.34 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(2-quinolin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 54586688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).