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

C20H18BrF3N2 — CID 134199620

IUPAC(1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C20H18BrF3N2/c1-11-8-15-13-4-2-3-5-17(13)25-19(15)20(26(11)10-18(23)24)14-7-6-12(21)9-16(14)22/h2-7,9,11,18,20,25H,8,10H2,1H3/t11-,20-/m1/s1
InChIKeyPXOPSMPILHIJGO-BIBXISHDSA-N
MW423.28 g/mol
LogP5.67
Rot. Bonds3

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

(1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 134199620) has the molecular formula C20H18BrF3N2 and a molecular weight of 423.28 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2-fluorophenyl)-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-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID134199620
Molecular FormulaC20H18BrF3N2
Molecular Weight423.28 g/mol
Exact Mass422.06
IUPAC Name(1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2F)N1CC(F)F
InChIInChI=1S/C20H18BrF3N2/c1-11-8-15-13-4-2-3-5-17(13)25-19(15)20(26(11)10-18(23)24)14-7-6-12(21)9-16(14)22/h2-7,9,11,18,20,25H,8,10H2,1H3/t11-,20-/m1/s1
InChIKeyPXOPSMPILHIJGO-BIBXISHDSA-N
XLogP5.67
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 55.67
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-fluorophenyl)-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-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 134199620) is (1R,3R)-1-(4-bromo-2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2F)N1CC(F)F.
What is the InChIKey of (1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PXOPSMPILHIJGO-BIBXISHDSA-N. The full InChI is InChI=1S/C20H18BrF3N2/c1-11-8-15-13-4-2-3-5-17(13)25-19(15)20(26(11)10-18(23)24)14-7-6-12(21)9-16(14)22/h2-7,9,11,18,20,25H,8,10H2,1H3/t11-,20-/m1/s1.
What are the key properties of (1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 423.28 g/mol, XLogP of 5.67, 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-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 134199620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).