8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

C28H24ClF2N3 — CID 54586686

IUPAC8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccc4ccccc4n2)CC3)cc1
InChIInChI=1S/C28H23F2N3.ClH/c29-20-6-10-23(11-7-20)33-27-12-8-21(30)17-24(27)25-18-32(16-14-28(25)33)15-13-22-9-5-19-3-1-2-4-26(19)31-22;/h1-12,17H,13-16,18H2;1H
InChIKeyVBPLNPQUHMAASD-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.48
Rot. Bonds4

About 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 54586686) has the molecular formula C28H24ClF2N3 and a molecular weight of 475.97 g/mol. Its IUPAC name is 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID54586686
Molecular FormulaC28H24ClF2N3
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccc4ccccc4n2)CC3)cc1
InChIInChI=1S/C28H23F2N3.ClH/c29-20-6-10-23(11-7-20)33-27-12-8-21(30)17-24(27)25-18-32(16-14-28(25)33)15-13-22-9-5-19-3-1-2-4-26(19)31-22;/h1-12,17H,13-16,18H2;1H
InChIKeyVBPLNPQUHMAASD-UHFFFAOYSA-N
XLogP6.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 54586686) is 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccc4ccccc4n2)CC3)cc1.
What is the InChIKey of 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is VBPLNPQUHMAASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3.ClH/c29-20-6-10-23(11-7-20)33-27-12-8-21(30)17-24(27)25-18-32(16-14-28(25)33)15-13-22-9-5-19-3-1-2-4-26(19)31-22;/h1-12,17H,13-16,18H2;1H.
What are the key properties of 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 475.97 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-(4-fluorophenyl)-2-(2-quinolin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 54586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).