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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C87H99F2N13 |
| Molecular Weight | 1364.84 g/mol |
| Exact Mass | 1363.81 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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- |
| InChIKey | IRFOHMZFGGGHLJ-ARDIMYBNSA-N |
| XLogP | 18.25 |
| TPSA | 81.21 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1364.84 |
| LogP ≤ 5 | 18.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
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).
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Sources
- PubChem CID 158782258 — identifiers, structure, computed properties (public domain)
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