(1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H31F3N2 — CID 145378165

About (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145378165) has the molecular formula C28H31F3N2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 145378165
• Molecular Formula: C28H31F3N2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2CC(F)(CC)C2)c(F)c1
• InChI: InChI=1S/C28H31F3N2/c1-4-8-18-12-22(29)25(23(30)13-18)27-26-21(20-9-6-7-10-24(20)32-26)11-17(3)33(27)16-19-14-28(31,5-2)15-19/h4,6-10,12-13,17,19,27,32H,5,11,14-16H2,1-3H3/b8-4+/t17-,19?,27-,28?/m1/s1
• InChIKey: FTJVCRJJGMSLLQ-DBZVSNDLSA-N
• XLogP: 7.34
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145378165) is (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2CC(F)(CC)C2)c(F)c1.

What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is FTJVCRJJGMSLLQ-DBZVSNDLSA-N. The full InChI is InChI=1S/C28H31F3N2/c1-4-8-18-12-22(29)25(23(30)13-18)27-26-21(20-9-6-7-10-24(20)32-26)11-17(3)33(27)16-19-14-28(31,5-2)15-19/h4,6-10,12-13,17,19,27,32H,5,11,14-16H2,1-3H3/b8-4+/t17-,19?,27-,28?/m1/s1.

What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 452.56 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[2,6-difluoro-4-[(E)-prop-1-enyl]phenyl]-2-[(3-ethyl-3-fluorocyclobutyl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145378165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).