8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H23FN2O — CID 46225027

IUPAC8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H23FN2O/c1-23-11-10-21-19(14-23)18-13-16(22)5-8-20(18)24(21)12-9-15-3-6-17(25-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPWXLJFASAVPIDI-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.02
Rot. Bonds4

About 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 46225027) has the molecular formula C21H23FN2O and a molecular weight of 338.43 g/mol. Its IUPAC name is 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID46225027
Molecular FormulaC21H23FN2O
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCOc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIInChI=1S/C21H23FN2O/c1-23-11-10-21-19(14-23)18-13-16(22)5-8-20(18)24(21)12-9-15-3-6-17(25-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKeyPWXLJFASAVPIDI-UHFFFAOYSA-N
XLogP4.02
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride
CID 146061141
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550813
8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
CID 146061138
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 144579435
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
8-fluoro-5-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71141014
1-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 171343794
5-[3-(4-methoxyphenyl)prop-2-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 67311953
9-fluoro-2-methyl-6-(2-pyridin-2-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58147068

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 46225027) is 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is COc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1.
What is the InChIKey of 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is PWXLJFASAVPIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O/c1-23-11-10-21-19(14-23)18-13-16(22)5-8-20(18)24(21)12-9-15-3-6-17(25-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 338.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 46225027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).