2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H23FN2O — CID 59083240

IUPAC2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(OCCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C21H23FN2O/c22-16-7-9-17(10-8-16)25-14-4-3-12-24-13-11-21-19(15-24)18-5-1-2-6-20(18)23-21/h1-2,5-10,23H,3-4,11-15H2
InChIKeyGHNIHXCQBVIQJX-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.52
Rot. Bonds6

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

2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 59083240) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID59083240
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESFc1ccc(OCCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIInChI=1S/C21H23FN2O/c22-16-7-9-17(10-8-16)25-14-4-3-12-24-13-11-21-19(15-24)18-5-1-2-6-20(18)23-21/h1-2,5-10,23H,3-4,11-15H2
InChIKeyGHNIHXCQBVIQJX-UHFFFAOYSA-N
XLogP4.52
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2-(3-phenoxypropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 22980542
8-fluoro-2-[4-(4-fluorophenyl)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 124781824
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propyl 4-fluorobenzoate
CID 122174311
2-(4-phenylbutyl)-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indole;hydrochloride
CID 155549427
2-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54587721
2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
3-(3,4-dichlorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 55616282
2-(4-fluorophenyl)-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentanenitrile
CID 70619119
5-[3-(4-fluorophenoxy)propyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine
CID 10924201
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
2-(2-chloro-4-fluorophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 17458931

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 59083240) is 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is Fc1ccc(OCCCCN2CCc3[nH]c4ccccc4c3C2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is GHNIHXCQBVIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c22-16-7-9-17(10-8-16)25-14-4-3-12-24-13-11-21-19(15-24)18-5-1-2-6-20(18)23-21/h1-2,5-10,23H,3-4,11-15H2.
What are the key properties of 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 338.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 59083240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).