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

C21H20F4N2 — CID 46225002

IUPAC8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2CCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F4N2/c1-26-10-9-20-18(13-26)17-12-16(22)6-7-19(17)27(20)11-8-14-2-4-15(5-3-14)21(23,24)25/h2-7,12H,8-11,13H2,1H3
InChIKeyJVPBPESGJIUWIZ-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.03
Rot. Bonds3

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

8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 46225002) has the molecular formula C21H20F4N2 and a molecular weight of 376.40 g/mol. Its IUPAC name is 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID46225002
Molecular FormulaC21H20F4N2
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2CCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H20F4N2/c1-26-10-9-20-18(13-26)17-12-16(22)6-7-19(17)27(20)11-8-14-2-4-15(5-3-14)21(23,24)25/h2-7,12H,8-11,13H2,1H3
InChIKeyJVPBPESGJIUWIZ-UHFFFAOYSA-N
XLogP5.03
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 46225002) is 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(F)ccc3n2CCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JVPBPESGJIUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2/c1-26-10-9-20-18(13-26)17-12-16(22)6-7-19(17)27(20)11-8-14-2-4-15(5-3-14)21(23,24)25/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 376.40 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 46225002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).