9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

C21H23FN2 — CID 144579435

IUPAC9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CN(C)CC1
InChIInChI=1S/C21H23FN2/c1-15-3-8-20-19(13-15)18-10-11-23(2)14-21(18)24(20)12-9-16-4-6-17(22)7-5-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBDNVTANWLKREDU-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.32
Rot. Bonds3

About 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole

9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (PubChem CID 144579435) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
PubChem CID144579435
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CN(C)CC1
InChIInChI=1S/C21H23FN2/c1-15-3-8-20-19(13-15)18-10-11-23(2)14-21(18)24(20)12-9-16-4-6-17(22)7-5-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyBDNVTANWLKREDU-UHFFFAOYSA-N
XLogP4.32
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.32
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

5-[2-(4-ethylphenyl)ethyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147048
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
8-fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46225027
(1R)-5-[2-(4-fluorophenyl)ethyl]-1,8-dimethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-2-ium
CID 144579409
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
[4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propyl]phenyl]phosphane
CID 70843063
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
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
9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
CID 146061138
2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233167
2,8-dimethyl-5-[2-[4-(trifluoromethyl)-1,2-dihydropyridin-5-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71020175

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole (CID 144579435) is 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CN(C)CC1.
What is the InChIKey of 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
The InChIKey is BDNVTANWLKREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-15-3-8-20-19(13-15)18-10-11-23(2)14-21(18)24(20)12-9-16-4-6-17(22)7-5-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole?
9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole has a molecular weight of 322.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-fluorophenyl)ethyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 144579435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).