tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

C18H22BrF3N2O2 — CID 162599452

IUPACtert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C)Nc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C18H22BrF3N2O2/c1-16(2,3)26-15(25)24-6-5-17(4)13(9-24)11-7-10(19)8-12(14(11)23-17)18(20,21)22/h7-8,13,23H,5-6,9H2,1-4H3/t13-,17-/m0/s1
InChIKeyOCIKNDQJYRVTQM-GUYCJALGSA-N
MW435.28 g/mol
LogP5.38
Rot. Bonds

About tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 162599452) has the molecular formula C18H22BrF3N2O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID162599452
Molecular FormulaC18H22BrF3N2O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Nametert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(C)Nc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C18H22BrF3N2O2/c1-16(2,3)26-15(25)24-6-5-17(4)13(9-24)11-7-10(19)8-12(14(11)23-17)18(20,21)22/h7-8,13,23H,5-6,9H2,1-4H3/t13-,17-/m0/s1
InChIKeyOCIKNDQJYRVTQM-GUYCJALGSA-N
XLogP5.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67182325
tert-butyl 8-amino-4a,5-dimethyl-6-(trifluoromethyl)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 162550385
tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 67180953
tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 21056723
tert-butyl 4-[4-bromo-2-(4,4-dimethylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769418
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-methyl-4-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-1-carboxylate
CID 22248290
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 162599452) is tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(C)Nc3c(cc(Br)cc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is OCIKNDQJYRVTQM-GUYCJALGSA-N. The full InChI is InChI=1S/C18H22BrF3N2O2/c1-16(2,3)26-15(25)24-6-5-17(4)13(9-24)11-7-10(19)8-12(14(11)23-17)18(20,21)22/h7-8,13,23H,5-6,9H2,1-4H3/t13-,17-/m0/s1.
What are the key properties of tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 435.28 g/mol, XLogP of 5.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,9bR)-8-bromo-4a-methyl-6-(trifluoromethyl)-3,4,5,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 162599452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).