1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H38F3N3O — CID 145102226

About 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102226) has the molecular formula C28H38F3N3O and a molecular weight of 489.63 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 145102226
• Molecular Formula: C28H38F3N3O
• Molecular Weight: 489.63 g/mol
• Exact Mass: 489.30
• IUPAC Name: 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC.CCN1Cc2[nH]c3ccccc3c2C[C@H]1C.FCC1CN(CCOc2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C14H18N2.C12H14F3NO.C2H6/c1-3-16-9-14-12(8-10(16)2)11-6-4-5-7-13(11)15-14;13-6-9-7-16(8-9)1-2-17-12-4-10(14)3-11(15)5-12;1-2/h4-7,10,15H,3,8-9H2,1-2H3;3-5,9H,1-2,6-8H2;1-2H3/t10-;;/m1../s1
• InChIKey: IEFGRVFHBWFIBI-YQFADDPSSA-N
• XLogP: 6.21
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102226) is 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC.CCN1Cc2[nH]c3ccccc3c2C[C@H]1C.FCC1CN(CCOc2cc(F)cc(F)c2)C1.

What is the InChIKey of 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is IEFGRVFHBWFIBI-YQFADDPSSA-N. The full InChI is InChI=1S/C14H18N2.C12H14F3NO.C2H6/c1-3-16-9-14-12(8-10(16)2)11-6-4-5-7-13(11)15-14;13-6-9-7-16(8-9)1-2-17-12-4-10(14)3-11(15)5-12;1-2/h4-7,10,15H,3,8-9H2,1-2H3;3-5,9H,1-2,6-8H2;1-2H3/t10-;;/m1../s1.

What are the key properties of 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-difluorophenoxy)ethyl]-3-(fluoromethyl)azetidine;ethane;(3R)-2-ethyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).