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

C26H26ClF2N3 — CID 54585705

IUPAC8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCCc2ccncc2)CC3)cc1
InChIInChI=1S/C26H25F2N3.ClH/c27-20-4-7-22(8-5-20)31-25-9-6-21(28)17-23(25)24-18-30(16-12-26(24)31)15-2-1-3-19-10-13-29-14-11-19;/h4-11,13-14,17H,1-3,12,15-16,18H2;1H
InChIKeyRBVCYINXRFYUGY-UHFFFAOYSA-N
MW453.96 g/mol
LogP6.11
Rot. Bonds6

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

8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 54585705) has the molecular formula C26H26ClF2N3 and a molecular weight of 453.96 g/mol. Its IUPAC name is 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID54585705
Molecular FormulaC26H26ClF2N3
Molecular Weight453.96 g/mol
Exact Mass453.18
IUPAC Name8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCCc2ccncc2)CC3)cc1
InChIInChI=1S/C26H25F2N3.ClH/c27-20-4-7-22(8-5-20)31-25-9-6-21(28)17-23(25)24-18-30(16-12-26(24)31)15-2-1-3-19-10-13-29-14-11-19;/h4-11,13-14,17H,1-3,12,15-16,18H2;1H
InChIKeyRBVCYINXRFYUGY-UHFFFAOYSA-N
XLogP6.11
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.96
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 54585705) is 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is Cl.Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCCc2ccncc2)CC3)cc1.
What is the InChIKey of 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is RBVCYINXRFYUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3.ClH/c27-20-4-7-22(8-5-20)31-25-9-6-21(28)17-23(25)24-18-30(16-12-26(24)31)15-2-1-3-19-10-13-29-14-11-19;/h4-11,13-14,17H,1-3,12,15-16,18H2;1H.
What are the key properties of 8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
8-fluoro-5-(4-fluorophenyl)-2-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 453.96 g/mol, XLogP of 6.11, 6 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-(4-pyridin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 54585705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).