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

C18H22BrF3N2O2 — CID 67182325

IUPACtert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCN1c2c(cc(Br)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21
InChIInChI=1S/C18H22BrF3N2O2/c1-17(2,3)26-16(25)24-6-5-14-12(9-24)11-7-10(19)8-13(18(20,21)22)15(11)23(14)4/h7-8,12,14H,5-6,9H2,1-4H3
InChIKeyQOMUQZIZTAHXQY-UHFFFAOYSA-N
MW435.28 g/mol
LogP5.01
Rot. Bonds

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

tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 67182325) has the molecular formula C18H22BrF3N2O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID67182325
Molecular FormulaC18H22BrF3N2O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Nametert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCN1c2c(cc(Br)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21
InChIInChI=1S/C18H22BrF3N2O2/c1-17(2,3)26-16(25)24-6-5-14-12(9-24)11-7-10(19)8-13(18(20,21)22)15(11)23(14)4/h7-8,12,14H,5-6,9H2,1-4H3
InChIKeyQOMUQZIZTAHXQY-UHFFFAOYSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.28
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl (10R,15S)-7-bromo-4,4-dioxo-4λ6-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302666
tert-butyl (11S,16R)-3-bromo-7-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 86586435
tert-butyl (11S,16R)-3-bromo-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
CID 21302756
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
tert-butyl (2S,7R)-13-[2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10275283
tert-butyl (10R,15S)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541954
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-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
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 (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 67182325) is tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is CN1c2c(cc(Br)cc2C(F)(F)F)C2CN(C(=O)OC(C)(C)C)CCC21.
What is the InChIKey of tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is QOMUQZIZTAHXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3N2O2/c1-17(2,3)26-16(25)24-6-5-14-12(9-24)11-7-10(19)8-13(18(20,21)22)15(11)23(14)4/h7-8,12,14H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 435.28 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-5-methyl-6-(trifluoromethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 67182325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).