tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

C17H23BrN2O2S — CID 21056723

IUPACtert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCSc1cc(Br)cc2c1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)20-6-5-13-12(9-20)11-7-10(18)8-14(23-4)15(11)19-13/h7-8,12-13,19H,5-6,9H2,1-4H3/t12-,13-/m1/s1
InChIKeyJSRYOVQGALDRDQ-CHWSQXEVSA-N
MW399.35 g/mol
LogP4.69
Rot. Bonds1

About tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 21056723) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID21056723
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Nametert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCSc1cc(Br)cc2c1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)20-6-5-13-12(9-20)11-7-10(18)8-14(23-4)15(11)19-13/h7-8,12-13,19H,5-6,9H2,1-4H3/t12-,13-/m1/s1
InChIKeyJSRYOVQGALDRDQ-CHWSQXEVSA-N
XLogP4.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

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 (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 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
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 (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 (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
CID 140575490
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (CID 21056723) is tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is CSc1cc(Br)cc2c1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is JSRYOVQGALDRDQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23BrN2O2S/c1-17(2,3)22-16(21)20-6-5-13-12(9-20)11-7-10(18)8-14(23-4)15(11)19-13/h7-8,12-13,19H,5-6,9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 399.35 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR,9bS)-8-bromo-6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 21056723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).