8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H22F2N2 — CID 124781824

IUPAC8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(CCCCN2CCc3[nH]c4ccc(F)cc4c3C2)cc1
InChIInChI=1S/C21H22F2N2/c22-16-6-4-15(5-7-16)3-1-2-11-25-12-10-21-19(14-25)18-13-17(23)8-9-20(18)24-21/h4-9,13,24H,1-3,10-12,14H2
InChIKeyBLLBKUVGQDUZLE-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.83
Rot. Bonds5

About 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 124781824) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID124781824
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(CCCCN2CCc3[nH]c4ccc(F)cc4c3C2)cc1
InChIInChI=1S/C21H22F2N2/c22-16-6-4-15(5-7-16)3-1-2-11-25-12-10-21-19(14-25)18-13-17(23)8-9-20(18)24-21/h4-9,13,24H,1-3,10-12,14H2
InChIKeyBLLBKUVGQDUZLE-UHFFFAOYSA-N
XLogP4.83
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 124781824) is 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is Fc1ccc(CCCCN2CCc3[nH]c4ccc(F)cc4c3C2)cc1.
What is the InChIKey of 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is BLLBKUVGQDUZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2/c22-16-6-4-15(5-7-16)3-1-2-11-25-12-10-21-19(14-25)18-13-17(23)8-9-20(18)24-21/h4-9,13,24H,1-3,10-12,14H2.
What are the key properties of 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 340.42 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 124781824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).