(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H17BrF4N2 — CID 135277025

IUPAC(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F
InChIInChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1
InChIKeyPKVDTCFDSQSXRG-NSPYISDASA-N
MW441.27 g/mol
LogP5.97
Rot. Bonds2

About (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 135277025) has the molecular formula C20H17BrF4N2 and a molecular weight of 441.27 g/mol. Its IUPAC name is (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID135277025
Molecular FormulaC20H17BrF4N2
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F
InChIInChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1
InChIKeyPKVDTCFDSQSXRG-NSPYISDASA-N
XLogP5.97
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.97
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-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 135277025) is (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)ccc2F)N1CC(F)(F)F.
What is the InChIKey of (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PKVDTCFDSQSXRG-NSPYISDASA-N. The full InChI is InChI=1S/C20H17BrF4N2/c1-11-8-14-13-4-2-3-5-17(13)26-18(14)19(27(11)10-20(23,24)25)15-9-12(21)6-7-16(15)22/h2-7,9,11,19,26H,8,10H2,1H3/t11-,19-/m1/s1.
What are the key properties of (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 441.27 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(5-bromo-2-fluorophenyl)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 135277025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).