(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C27H23F5N2O2 — CID 131979097

About (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 131979097) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 131979097
• Molecular Formula: C27H23F5N2O2
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.17
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1C12CC(C(F)(F)F)(C1)C2
• InChI: InChI=1S/C27H23F5N2O2/c1-14-8-17-16-4-2-3-5-20(16)33-23(17)24(34(14)26-11-25(12-26,13-26)27(30,31)32)22-18(28)9-15(10-19(22)29)6-7-21(35)36/h2-7,9-10,14,24,33H,8,11-13H2,1H3,(H,35,36)/b7-6+/t14-,24-,25?,26?/m1/s1
• InChIKey: GEQHMAYJMJQCEI-IGKPSVHFSA-N
• XLogP: 6.36
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 131979097) is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1C12CC(C(F)(F)F)(C1)C2.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is GEQHMAYJMJQCEI-IGKPSVHFSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-14-8-17-16-4-2-3-5-20(16)33-23(17)24(34(14)26-11-25(12-26,13-26)27(30,31)32)22-18(28)9-15(10-19(22)29)6-7-21(35)36/h2-7,9-10,14,24,33H,8,11-13H2,1H3,(H,35,36)/b7-6+/t14-,24-,25?,26?/m1/s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 502.48 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 131979097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).