2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C87H99F2N13 — CID 158782258

IUPAC2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(F)nc1.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccnn1C.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1.C=CCC1(C)CN(C)Cc2c1n(/C=C(\C)c1ccc(F)cc1)c1ccc(C)cc21
InChIInChI=1S/C26H29FN2.C21H22FN3.2C20H24N4/c1-6-13-26(4)17-28(5)16-23-22-14-18(2)7-12-24(22)29(25(23)26)15-19(3)20-8-10-21(27)11-9-20;1-14-4-6-19-17(10-14)18-13-24(3)9-8-20(18)25(19)12-15(2)16-5-7-21(22)23-11-16;1-14-5-6-19-16(11-14)17-13-22(3)10-8-20(17)24(19)12-15(2)18-7-9-21-23(18)4;1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h6-12,14-15H,1,13,16-17H2,2-5H3;4-7,10-12H,8-9,13H2,1-3H3;5-7,9,11-12H,8,10,13H2,1-4H3;5-6,9-12H,7-8,13H2,1-4H3/b19-15+;2*15-12-;15-11-
InChIKeyIRFOHMZFGGGHLJ-ARDIMYBNSA-N
MW1364.84 g/mol
LogP18.25
Rot. Bonds10

About 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 158782258) has the molecular formula C87H99F2N13 and a molecular weight of 1364.84 g/mol. Its IUPAC name is 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID158782258
Molecular FormulaC87H99F2N13
Molecular Weight1364.84 g/mol
Exact Mass1363.81
IUPAC Name2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(F)nc1.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccnn1C.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1.C=CCC1(C)CN(C)Cc2c1n(/C=C(\C)c1ccc(F)cc1)c1ccc(C)cc21
InChIInChI=1S/C26H29FN2.C21H22FN3.2C20H24N4/c1-6-13-26(4)17-28(5)16-23-22-14-18(2)7-12-24(22)29(25(23)26)15-19(3)20-8-10-21(27)11-9-20;1-14-4-6-19-17(10-14)18-13-24(3)9-8-20(18)25(19)12-15(2)16-5-7-21(22)23-11-16;1-14-5-6-19-16(11-14)17-13-22(3)10-8-20(17)24(19)12-15(2)18-7-9-21-23(18)4;1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h6-12,14-15H,1,13,16-17H2,2-5H3;4-7,10-12H,8-9,13H2,1-3H3;5-7,9,11-12H,8,10,13H2,1-4H3;5-6,9-12H,7-8,13H2,1-4H3/b19-15+;2*15-12-;15-11-
InChIKeyIRFOHMZFGGGHLJ-ARDIMYBNSA-N
XLogP18.25
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001364.84
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Related Compounds

bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)-N-[4-(3-quinolin-3-ylphenyl)phenyl]aniline
CID 59012306
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
CID 59012316
3-Tert-butyl-1-[3-(3-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 59227898
2-Tert-butyl-1-[3-(2-tert-butylindol-1-yl)-5-[4-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]hexan-2-yl]phenyl]indole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 59236781
3-Tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
CID 59399825
9-(4-Fluorophenyl)-3-[9-(4-fluorophenyl)-6-[9-(4-fluorophenyl)-6-(5-methyl-3-pyridinyl)carbazol-3-yl]carbazol-3-yl]-6-(4-methyl-2-pyridinyl)carbazole
CID 88863161
Tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate
CID 90094866
Tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate
CID 90095825
3-(2-Fluoro-4-pyridinyl)-5-(1-methylpyrazol-4-yl)-1-tritylindazole
CID 90401097
5'-(4,12-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8,8',10,10'-tetrafluoro-6,6'-spirobi[5H-pyrazolo[1,2-a]cinnolin-4-ium]
CID 91052863
Tris[3-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 117868221
Tris[3-[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]-2,2,4,4-tetramethylpentan-3-yl] phosphate
CID 117868646

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 158782258) is 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(F)nc1.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccnn1C.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cnn(C)c1.C=CCC1(C)CN(C)Cc2c1n(/C=C(\C)c1ccc(F)cc1)c1ccc(C)cc21.
What is the InChIKey of 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is IRFOHMZFGGGHLJ-ARDIMYBNSA-N. The full InChI is InChI=1S/C26H29FN2.C21H22FN3.2C20H24N4/c1-6-13-26(4)17-28(5)16-23-22-14-18(2)7-12-24(22)29(25(23)26)15-19(3)20-8-10-21(27)11-9-20;1-14-4-6-19-17(10-14)18-13-24(3)9-8-20(18)25(19)12-15(2)16-5-7-21(22)23-11-16;1-14-5-6-19-16(11-14)17-13-22(3)10-8-20(17)24(19)12-15(2)18-7-9-21-23(18)4;1-14-5-6-19-17(9-14)18-13-22(3)8-7-20(18)24(19)11-15(2)16-10-21-23(4)12-16/h6-12,14-15H,1,13,16-17H2,2-5H3;4-7,10-12H,8-9,13H2,1-3H3;5-7,9,11-12H,8,10,13H2,1-4H3;5-6,9-12H,7-8,13H2,1-4H3/b19-15+;2*15-12-;15-11-.
What are the key properties of 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1364.84 g/mol, XLogP of 18.25, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-[(Z)-2-(1-methylpyrazol-4-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-(2-methylpyrazol-3-yl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,4,8-trimethyl-4-prop-2-enyl-1,3-dihydropyrido[4,3-b]indole;5-[(Z)-2-(6-fluoro-3-pyridinyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 158782258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).