2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C84H78F10N8 — CID 159581175

IUPAC2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2/C=C/c2ccc(F)cc2)C1.CN1CCc2c(c3cc(F)ccc3n2/C=C\c2cccc(F)c2)C1.Cc1ccc2c(c1)c1c(n2/C=C/c2ccc(C(F)(F)F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2/C=C\c2cccc(C(F)(F)F)c2)CCN(C)C1
InChIInChI=1S/2C22H21F3N2.2C20H18F2N2/c1-15-3-8-20-18(13-15)19-14-26(2)11-10-21(19)27(20)12-9-16-4-6-17(7-5-16)22(23,24)25;1-15-6-7-20-18(12-15)19-14-26(2)10-9-21(19)27(20)11-8-16-4-3-5-17(13-16)22(23,24)25;1-23-10-9-20-18(13-23)17-12-16(22)6-7-19(17)24(20)11-8-14-2-4-15(21)5-3-14;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/h3-9,12-13H,10-11,14H2,1-2H3;3-8,11-13H,9-10,14H2,1-2H3;2-8,11-12H,9-10,13H2,1H3;2-7,10-12H,8-9,13H2,1H3/b12-9+;11-8-;11-8+;10-7-
InChIKeyMJAPEOAQPIYYCY-XHTHGGSBSA-N
MW1389.58 g/mol
LogP20.24
Rot. Bonds8

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

2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 159581175) has the molecular formula C84H78F10N8 and a molecular weight of 1389.58 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID159581175
Molecular FormulaC84H78F10N8
Molecular Weight1389.58 g/mol
Exact Mass1388.62
IUPAC Name2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCN1CCc2c(c3cc(F)ccc3n2/C=C/c2ccc(F)cc2)C1.CN1CCc2c(c3cc(F)ccc3n2/C=C\c2cccc(F)c2)C1.Cc1ccc2c(c1)c1c(n2/C=C/c2ccc(C(F)(F)F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2/C=C\c2cccc(C(F)(F)F)c2)CCN(C)C1
InChIInChI=1S/2C22H21F3N2.2C20H18F2N2/c1-15-3-8-20-18(13-15)19-14-26(2)11-10-21(19)27(20)12-9-16-4-6-17(7-5-16)22(23,24)25;1-15-6-7-20-18(12-15)19-14-26(2)10-9-21(19)27(20)11-8-16-4-3-5-17(13-16)22(23,24)25;1-23-10-9-20-18(13-23)17-12-16(22)6-7-19(17)24(20)11-8-14-2-4-15(21)5-3-14;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/h3-9,12-13H,10-11,14H2,1-2H3;3-8,11-13H,9-10,14H2,1-2H3;2-8,11-12H,9-10,13H2,1H3;2-7,10-12H,8-9,13H2,1H3/b12-9+;11-8-;11-8+;10-7-
InChIKeyMJAPEOAQPIYYCY-XHTHGGSBSA-N
XLogP20.24
TPSA32.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.58
LogP ≤ 520.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 159581175) is 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is CN1CCc2c(c3cc(F)ccc3n2/C=C/c2ccc(F)cc2)C1.CN1CCc2c(c3cc(F)ccc3n2/C=C\c2cccc(F)c2)C1.Cc1ccc2c(c1)c1c(n2/C=C/c2ccc(C(F)(F)F)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2/C=C\c2cccc(C(F)(F)F)c2)CCN(C)C1.
What is the InChIKey of 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is MJAPEOAQPIYYCY-XHTHGGSBSA-N. The full InChI is InChI=1S/2C22H21F3N2.2C20H18F2N2/c1-15-3-8-20-18(13-15)19-14-26(2)11-10-21(19)27(20)12-9-16-4-6-17(7-5-16)22(23,24)25;1-15-6-7-20-18(12-15)19-14-26(2)10-9-21(19)27(20)11-8-16-4-3-5-17(13-16)22(23,24)25;1-23-10-9-20-18(13-23)17-12-16(22)6-7-19(17)24(20)11-8-14-2-4-15(21)5-3-14;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/h3-9,12-13H,10-11,14H2,1-2H3;3-8,11-13H,9-10,14H2,1-2H3;2-8,11-12H,9-10,13H2,1H3;2-7,10-12H,8-9,13H2,1H3/b12-9+;11-8-;11-8+;10-7-.
What are the key properties of 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1389.58 g/mol, XLogP of 20.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(Z)-2-(3-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-fluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 159581175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).