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

C24H22ClF2N3 — CID 54581846

IUPAC8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccncc2)CC3)cc1
InChIInChI=1S/C24H21F2N3.ClH/c25-18-1-4-20(5-2-18)29-23-6-3-19(26)15-21(23)22-16-28(14-10-24(22)29)13-9-17-7-11-27-12-8-17;/h1-8,11-12,15H,9-10,13-14,16H2;1H
InChIKeyXLTDSDVZBBGJMQ-UHFFFAOYSA-N
MW425.91 g/mol
LogP5.33
Rot. Bonds4

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

8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 54581846) has the molecular formula C24H22ClF2N3 and a molecular weight of 425.91 g/mol. Its IUPAC name is 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID54581846
Molecular FormulaC24H22ClF2N3
Molecular Weight425.91 g/mol
Exact Mass425.15
IUPAC Name8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccncc2)CC3)cc1
InChIInChI=1S/C24H21F2N3.ClH/c25-18-1-4-20(5-2-18)29-23-6-3-19(26)15-21(23)22-16-28(14-10-24(22)29)13-9-17-7-11-27-12-8-17;/h1-8,11-12,15H,9-10,13-14,16H2;1H
InChIKeyXLTDSDVZBBGJMQ-UHFFFAOYSA-N
XLogP5.33
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.91
LogP ≤ 55.33
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-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 54581846) is 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccncc2)CC3)cc1.
What is the InChIKey of 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is XLTDSDVZBBGJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3.ClH/c25-18-1-4-20(5-2-18)29-23-6-3-19(26)15-21(23)22-16-28(14-10-24(22)29)13-9-17-7-11-27-12-8-17;/h1-8,11-12,15H,9-10,13-14,16H2;1H.
What are the key properties of 8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
8-fluoro-5-(4-fluorophenyl)-2-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 425.91 g/mol, XLogP of 5.33, 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-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 54581846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).