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

C40H30F6N4 — CID 145489786

IUPAC8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2C#Cc2cccc(F)c2)C1.Fc1ccc2c(c1)c1c(n2C#Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C20H14F4N2.C20H16F2N2/c21-15-5-6-18-16(11-15)17-12-25-9-7-19(17)26(18)10-8-13-1-3-14(4-2-13)20(22,23)24;1-23-9-8-20-18(13-23)17-12-16(22)5-6-19(17)24(20)10-7-14-3-2-4-15(21)11-14/h1-6,11,25H,7,9,12H2;2-6,11-12H,8-9,13H2,1H3
InChIKeyPQUREDZULBKUGF-UHFFFAOYSA-N
MW680.70 g/mol
LogP8.07
Rot. Bonds

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

8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (PubChem CID 145489786) has the molecular formula C40H30F6N4 and a molecular weight of 680.70 g/mol. Its IUPAC name is 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
PubChem CID145489786
Molecular FormulaC40H30F6N4
Molecular Weight680.70 g/mol
Exact Mass680.24
IUPAC Name8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2C#Cc2cccc(F)c2)C1.Fc1ccc2c(c1)c1c(n2C#Cc2ccc(C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C20H14F4N2.C20H16F2N2/c21-15-5-6-18-16(11-15)17-12-25-9-7-19(17)26(18)10-8-13-1-3-14(4-2-13)20(22,23)24;1-23-9-8-20-18(13-23)17-12-16(22)5-6-19(17)24(20)10-7-14-3-2-4-15(21)11-14/h1-6,11,25H,7,9,12H2;2-6,11-12H,8-9,13H2,1H3
InChIKeyPQUREDZULBKUGF-UHFFFAOYSA-N
XLogP8.07
TPSA25.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.70
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole (CID 145489786) is 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is CN1CCc2c(c3cc(F)ccc3n2C#Cc2cccc(F)c2)C1.Fc1ccc2c(c1)c1c(n2C#Cc2ccc(C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
The InChIKey is PQUREDZULBKUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2.C20H16F2N2/c21-15-5-6-18-16(11-15)17-12-25-9-7-19(17)26(18)10-8-13-1-3-14(4-2-13)20(22,23)24;1-23-9-8-20-18(13-23)17-12-16(22)5-6-19(17)24(20)10-7-14-3-2-4-15(21)11-14/h1-6,11,25H,7,9,12H2;2-6,11-12H,8-9,13H2,1H3.
What are the key properties of 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole?
8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole has a molecular weight of 680.70 g/mol, XLogP of 8.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[2-(3-fluorophenyl)ethynyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 145489786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).