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

C21H22F2N2 — CID 142759165

IUPAC8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCc3cccc(F)c3)c3ccc(F)cc23)CCN1C
InChIInChI=1S/C21H22F2N2/c1-14-21-18-13-17(23)6-7-19(18)25(20(21)9-10-24(14)2)11-8-15-4-3-5-16(22)12-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyJPBABENBRGBNKS-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.71
Rot. Bonds3

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

8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 142759165) has the molecular formula C21H22F2N2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID142759165
Molecular FormulaC21H22F2N2
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCC1c2c(n(CCc3cccc(F)c3)c3ccc(F)cc23)CCN1C
InChIInChI=1S/C21H22F2N2/c1-14-21-18-13-17(23)6-7-19(18)25(20(21)9-10-24(14)2)11-8-15-4-3-5-16(22)12-15/h3-7,12-14H,8-11H2,1-2H3
InChIKeyJPBABENBRGBNKS-UHFFFAOYSA-N
XLogP4.71
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-1,2-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 51029828
8-ethyl-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142758891
ethane;(1R)-5-[2-(4-fluorophenyl)ethyl]-1,2,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole;(3R)-5-[2-(4-fluorophenyl)ethyl]-2,3,8-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 143798800
1,2-dimethyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759448
8-ethyl-1,2-dimethyl-5-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759164
8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
6-fluoro-1,2-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759603
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46225027
6-fluoro-5-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759079
(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
CID 144579409
6-chloro-5-[2-(3-fluorophenyl)ethyl]-2,3-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 142759282
6-fluoro-9-[2-(5-fluoro-3-pyridinyl)ethyl]-3-methyl-1,2,3,4-tetrahydrocarbazole;hydrochloride
CID 138393193

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 142759165) is 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CC1c2c(n(CCc3cccc(F)c3)c3ccc(F)cc23)CCN1C.
What is the InChIKey of 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JPBABENBRGBNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2/c1-14-21-18-13-17(23)6-7-19(18)25(20(21)9-10-24(14)2)11-8-15-4-3-5-16(22)12-15/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 340.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[2-(3-fluorophenyl)ethyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 142759165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).