(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H17BrF4N2 — CID 134199583

IUPAC(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C20H17BrF4N2/c1-10-6-13-12-4-2-3-5-16(12)26-19(13)20(27(10)9-17(24)25)18-14(22)7-11(21)8-15(18)23/h2-5,7-8,10,17,20,26H,6,9H2,1H3/t10-,20-/m1/s1
InChIKeyHMUMDUHBJIQZAE-CFMSYZGJSA-N
MW441.27 g/mol
LogP5.81
Rot. Bonds3

About (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 134199583) has the molecular formula C20H17BrF4N2 and a molecular weight of 441.27 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID134199583
Molecular FormulaC20H17BrF4N2
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C20H17BrF4N2/c1-10-6-13-12-4-2-3-5-16(12)26-19(13)20(27(10)9-17(24)25)18-14(22)7-11(21)8-15(18)23/h2-5,7-8,10,17,20,26H,6,9H2,1H3/t10-,20-/m1/s1
InChIKeyHMUMDUHBJIQZAE-CFMSYZGJSA-N
XLogP5.81
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 134199583) is (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(Br)cc2F)N1CC(F)F.
What is the InChIKey of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is HMUMDUHBJIQZAE-CFMSYZGJSA-N. The full InChI is InChI=1S/C20H17BrF4N2/c1-10-6-13-12-4-2-3-5-16(12)26-19(13)20(27(10)9-17(24)25)18-14(22)7-11(21)8-15(18)23/h2-5,7-8,10,17,20,26H,6,9H2,1H3/t10-,20-/m1/s1.
What are the key properties of (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 441.27 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 134199583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).