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

C17H20BrN3O2 — CID 67180953

IUPACtert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2Nc3c(C#N)cc(Br)cc3[C@H]2C1
InChIInChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-5-4-14-13(9-21)12-7-11(18)6-10(8-19)15(12)20-14/h6-7,13-14,20H,4-5,9H2,1-3H3/t13-,14-/m1/s1
InChIKeySIJSOCQSBNOICP-ZIAGYGMSSA-N
MW378.27 g/mol
LogP3.84
Rot. Bonds

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

tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 67180953) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID67180953
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Nametert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2Nc3c(C#N)cc(Br)cc3[C@H]2C1
InChIInChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-5-4-14-13(9-21)12-7-11(18)6-10(8-19)15(12)20-14/h6-7,13-14,20H,4-5,9H2,1-3H3/t13-,14-/m1/s1
InChIKeySIJSOCQSBNOICP-ZIAGYGMSSA-N
XLogP3.84
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aR,9bS)-8-bromo-6-cyano-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-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate
CID 21056723
tert-butyl 4-(3-bromo-5-methylphenyl)-3-methylpiperidine-1-carboxylate
CID 172993588
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
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 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
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 (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate (CID 67180953) is tert-butyl (4aR,9bS)-8-bromo-6-cyano-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-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2Nc3c(C#N)cc(Br)cc3[C@H]2C1.
What is the InChIKey of tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is SIJSOCQSBNOICP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-17(2,3)23-16(22)21-5-4-14-13(9-21)12-7-11(18)6-10(8-19)15(12)20-14/h6-7,13-14,20H,4-5,9H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl (4aR,9bS)-8-bromo-6-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 378.27 g/mol, XLogP of 3.84, 0 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-cyano-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 67180953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).