(1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H24BrF3N2O2 — CID 134199612

About (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 134199612) has the molecular formula C24H24BrF3N2O2 and a molecular weight of 509.37 g/mol. Its IUPAC name is (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 134199612
• Molecular Formula: C24H24BrF3N2O2
• Molecular Weight: 509.37 g/mol
• Exact Mass: 508.10
• IUPAC Name: (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCBr)cc2F)N1CC1(F)COC1
• InChI: InChI=1S/C24H24BrF3N2O2/c1-14-8-17-16-4-2-3-5-20(16)29-22(17)23(30(14)11-24(28)12-31-13-24)21-18(26)9-15(10-19(21)27)32-7-6-25/h2-5,9-10,14,23,29H,6-8,11-13H2,1H3/t14-,23-/m1/s1
• InChIKey: DUHLCMQDIVQDKL-QKFKETGDSA-N
• XLogP: 5.29
• TPSA: 37.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 134199612) is (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCBr)cc2F)N1CC1(F)COC1.

What is the InChIKey of (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is DUHLCMQDIVQDKL-QKFKETGDSA-N. The full InChI is InChI=1S/C24H24BrF3N2O2/c1-14-8-17-16-4-2-3-5-20(16)29-22(17)23(30(14)11-24(28)12-31-13-24)21-18(26)9-15(10-19(21)27)32-7-6-25/h2-5,9-10,14,23,29H,6-8,11-13H2,1H3/t14-,23-/m1/s1.

What are the key properties of (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 509.37 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-(2-bromoethoxy)-2,6-difluorophenyl]-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 134199612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).