8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
C87H88Cl3F3N8O2 — CID 157088275
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)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)cc1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F
InChIInChI=1S/C22H22ClFN2O.C22H23ClN2O.C22H23FN2.C21H20ClFN2/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26;1-15(16-4-7-18(26-3)8-5-16)13-25-21-9-6-17(23)12-19(21)20-14-24(2)11-10-22(20)25;1-15-4-9-21-19(12-15)20-14-24(3)11-10-22(20)25(21)13-16(2)17-5-7-18(23)8-6-17;1-14(15-3-6-17(23)7-4-15)12-25-20-8-5-16(22)11-18(20)19-13-24(2)10-9-21(19)25/h4-7,10-12H,8-9,13H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;3-8,11-12H,9-10,13H2,1-2H3/b14-12+;15-13+;16-13+;14-12+
InChIKeyAEIQWQHHPSYULN-QQVFUOPBSA-N
MW1441.07 g/mol
LogP21.29
Rot. Bonds10
About 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 157088275) has the molecular formula C87H88Cl3F3N8O2 and a molecular weight of 1441.07 g/mol. Its IUPAC name is 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
Molecular Properties
| Compound Name | 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole |
|---|---|
| PubChem CID | 157088275 |
| Molecular Formula | C87H88Cl3F3N8O2 |
| Molecular Weight | 1441.07 g/mol |
| Exact Mass | 1438.60 |
| IUPAC Name | 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)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)cc1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F |
| InChI | InChI=1S/C22H22ClFN2O.C22H23ClN2O.C22H23FN2.C21H20ClFN2/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26;1-15(16-4-7-18(26-3)8-5-16)13-25-21-9-6-17(23)12-19(21)20-14-24(2)11-10-22(20)25;1-15-4-9-21-19(12-15)20-14-24(3)11-10-22(20)25(21)13-16(2)17-5-7-18(23)8-6-17;1-14(15-3-6-17(23)7-4-15)12-25-20-8-5-16(22)11-18(20)19-13-24(2)10-9-21(19)25/h4-7,10-12H,8-9,13H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;3-8,11-12H,9-10,13H2,1-2H3/b14-12+;15-13+;16-13+;14-12+ |
| InChIKey | AEIQWQHHPSYULN-QQVFUOPBSA-N |
| XLogP | 21.29 |
| TPSA | 51.14 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 103 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1441.07 |
| LogP ≤ 5 | 21.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 157088275) is 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)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)cc1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(F)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1.COc1ccc(/C(C)=C/n2c3c(c4cc(Cl)ccc42)CN(C)CC3)cc1F.
What is the InChIKey of 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is AEIQWQHHPSYULN-QQVFUOPBSA-N. The full InChI is InChI=1S/C22H22ClFN2O.C22H23ClN2O.C22H23FN2.C21H20ClFN2/c1-14(15-4-7-22(27-3)19(24)10-15)12-26-20-6-5-16(23)11-17(20)18-13-25(2)9-8-21(18)26;1-15(16-4-7-18(26-3)8-5-16)13-25-21-9-6-17(23)12-19(21)20-14-24(2)11-10-22(20)25;1-15-4-9-21-19(12-15)20-14-24(3)11-10-22(20)25(21)13-16(2)17-5-7-18(23)8-6-17;1-14(15-3-6-17(23)7-4-15)12-25-20-8-5-16(22)11-18(20)19-13-24(2)10-9-21(19)25/h4-7,10-12H,8-9,13H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;4-9,12-13H,10-11,14H2,1-3H3;3-8,11-12H,9-10,13H2,1-2H3/b14-12+;15-13+;16-13+;14-12+.
What are the key properties of 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1441.07 g/mol, XLogP of 21.29, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[(E)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;8-chloro-5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole;5-[(E)-2-(4-fluorophenyl)prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 157088275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157088275 — identifiers, structure, computed properties (public domain)
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