(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
C108H104F6N8O9 — CID 159400794
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
SMILESCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CC(F)(F)C1.CC1Cc2c([nH]c3ccccc23)C(c2ccc(/C=C/C(=O)O)cc2)N1C12CC(C1)C2.CCOC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2C23CC(C2)C3)cc1.COc1ccc(CN2C(C)Cc3c([nH]c4ccccc34)C2c2c(F)cc(/C=C/C(=O)O)cc2F)cc1
InChIInChI=1S/C29H26F2N2O3.C28H30N2O2.C26H26N2O2.C25H22F4N2O2/c1-17-13-22-21-5-3-4-6-25(21)32-28(22)29(33(17)16-18-7-10-20(36-2)11-8-18)27-23(30)14-19(15-24(27)31)9-12-26(34)35;1-3-32-25(31)13-10-19-8-11-21(12-9-19)27-26-23(22-6-4-5-7-24(22)29-26)14-18(2)30(27)28-15-20(16-28)17-28;1-16-12-21-20-4-2-3-5-22(20)27-24(21)25(28(16)26-13-18(14-26)15-26)19-9-6-17(7-10-19)8-11-23(29)30;1-13-8-17-16-4-2-3-5-20(16)30-23(17)24(31(13)15-11-25(28,29)12-15)22-18(26)9-14(10-19(22)27)6-7-21(32)33/h3-12,14-15,17,29,32H,13,16H2,1-2H3,(H,34,35);4-13,18,20,27,29H,3,14-17H2,1-2H3;2-11,16,18,25,27H,12-15H2,1H3,(H,29,30);2-7,9-10,13,15,24,30H,8,11-12H2,1H3,(H,32,33)/b12-9+;13-10+;11-8+;7-6+
InChIKeyLNHUUWUEDRNHDV-PIWZGYBASA-N
MW1772.05 g/mol
LogP22.55
Rot. Bonds19
About (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate
(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (PubChem CID 159400794) has the molecular formula C108H104F6N8O9 and a molecular weight of 1772.05 g/mol. Its IUPAC name is (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate |
|---|---|
| PubChem CID | 159400794 |
| Molecular Formula | C108H104F6N8O9 |
| Molecular Weight | 1772.05 g/mol |
| Exact Mass | 1770.78 |
| IUPAC Name | (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate |
| SMILES | CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CC(F)(F)C1.CC1Cc2c([nH]c3ccccc23)C(c2ccc(/C=C/C(=O)O)cc2)N1C12CC(C1)C2.CCOC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2C23CC(C2)C3)cc1.COc1ccc(CN2C(C)Cc3c([nH]c4ccccc34)C2c2c(F)cc(/C=C/C(=O)O)cc2F)cc1 |
| InChI | InChI=1S/C29H26F2N2O3.C28H30N2O2.C26H26N2O2.C25H22F4N2O2/c1-17-13-22-21-5-3-4-6-25(21)32-28(22)29(33(17)16-18-7-10-20(36-2)11-8-18)27-23(30)14-19(15-24(27)31)9-12-26(34)35;1-3-32-25(31)13-10-19-8-11-21(12-9-19)27-26-23(22-6-4-5-7-24(22)29-26)14-18(2)30(27)28-15-20(16-28)17-28;1-16-12-21-20-4-2-3-5-22(20)27-24(21)25(28(16)26-13-18(14-26)15-26)19-9-6-17(7-10-19)8-11-23(29)30;1-13-8-17-16-4-2-3-5-20(16)30-23(17)24(31(13)15-11-25(28,29)12-15)22-18(26)9-14(10-19(22)27)6-7-21(32)33/h3-12,14-15,17,29,32H,13,16H2,1-2H3,(H,34,35);4-13,18,20,27,29H,3,14-17H2,1-2H3;2-11,16,18,25,27H,12-15H2,1H3,(H,29,30);2-7,9-10,13,15,24,30H,8,11-12H2,1H3,(H,32,33)/b12-9+;13-10+;11-8+;7-6+ |
| InChIKey | LNHUUWUEDRNHDV-PIWZGYBASA-N |
| XLogP | 22.55 |
| TPSA | 223.55 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1772.05 |
| LogP ≤ 5 | 22.55 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate (CID 159400794) is (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1C1CC(F)(F)C1.CC1Cc2c([nH]c3ccccc23)C(c2ccc(/C=C/C(=O)O)cc2)N1C12CC(C1)C2.CCOC(=O)/C=C/c1ccc(C2c3[nH]c4ccccc4c3CC(C)N2C23CC(C2)C3)cc1.COc1ccc(CN2C(C)Cc3c([nH]c4ccccc34)C2c2c(F)cc(/C=C/C(=O)O)cc2F)cc1.
What is the InChIKey of (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
The InChIKey is LNHUUWUEDRNHDV-PIWZGYBASA-N. The full InChI is InChI=1S/C29H26F2N2O3.C28H30N2O2.C26H26N2O2.C25H22F4N2O2/c1-17-13-22-21-5-3-4-6-25(21)32-28(22)29(33(17)16-18-7-10-20(36-2)11-8-18)27-23(30)14-19(15-24(27)31)9-12-26(34)35;1-3-32-25(31)13-10-19-8-11-21(12-9-19)27-26-23(22-6-4-5-7-24(22)29-26)14-18(2)30(27)28-15-20(16-28)17-28;1-16-12-21-20-4-2-3-5-22(20)27-24(21)25(28(16)26-13-18(14-26)15-26)19-9-6-17(7-10-19)8-11-23(29)30;1-13-8-17-16-4-2-3-5-20(16)30-23(17)24(31(13)15-11-25(28,29)12-15)22-18(26)9-14(10-19(22)27)6-7-21(32)33/h3-12,14-15,17,29,32H,13,16H2,1-2H3,(H,34,35);4-13,18,20,27,29H,3,14-17H2,1-2H3;2-11,16,18,25,27H,12-15H2,1H3,(H,29,30);2-7,9-10,13,15,24,30H,8,11-12H2,1H3,(H,32,33)/b12-9+;13-10+;11-8+;7-6+.
What are the key properties of (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate?
(E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate has a molecular weight of 1772.05 g/mol, XLogP of 22.55, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[2-(3,3-difluorocyclobutyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-[(4-methoxyphenyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[4-[2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 159400794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159400794 — identifiers, structure, computed properties (public domain)
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