ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate

C26H36N2O4S — CID 163285468

IUPACditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate
SMILESCSC[C@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36N2O4S/c1-25(2,3)31-23(29)27-13-16(15-33-7)11-19-18-9-8-10-20-22(18)17(12-21(19)27)14-28(20)24(30)32-26(4,5)6/h8-10,14,16,19,21H,11-13,15H2,1-7H3/t16-,19+,21+/m0/s1
InChIKeyVJDDTQUGIJPUSC-LDQXTDLNSA-N
MW472.65 g/mol
LogP6.05
Rot. Bonds2

About ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate

ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate (PubChem CID 163285468) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate
PubChem CID163285468
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Nameditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate
SMILESCSC[C@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H36N2O4S/c1-25(2,3)31-23(29)27-13-16(15-33-7)11-19-18-9-8-10-20-22(18)17(12-21(19)27)14-28(20)24(30)32-26(4,5)6/h8-10,14,16,19,21H,11-13,15H2,1-7H3/t16-,19+,21+/m0/s1
InChIKeyVJDDTQUGIJPUSC-LDQXTDLNSA-N
XLogP6.05
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(6aS,10aS)-4,7-di(butanoyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl butanoate
CID 70156849
(9R,11S)-3,10-bis[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
CID 50900345
tert-butyl (6aR,9R)-9-(diethylcarbamoyl)-7-(trideuteriomethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 168945075
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 156508831
(6aR,10aR)-7-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57083627
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;ethyl carbamate;methanesulfonic acid
CID 87721956
2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
CID 56986789
tert-butyl 3-(hydroxymethyl)-4-iodoindole-1-carboxylate
CID 23651361
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate
CID 162497387
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate?
The IUPAC name of ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate (CID 163285468) is ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate.
What is the SMILES notation for ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate?
The canonical SMILES for ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate is CSC[C@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate?
The InChIKey is VJDDTQUGIJPUSC-LDQXTDLNSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-25(2,3)31-23(29)27-13-16(15-33-7)11-19-18-9-8-10-20-22(18)17(12-21(19)27)14-28(20)24(30)32-26(4,5)6/h8-10,14,16,19,21H,11-13,15H2,1-7H3/t16-,19+,21+/m0/s1.
What are the key properties of ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate?
ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate has a molecular weight of 472.65 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (6aR,9S,10aR)-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,7-dicarboxylate is sourced from PubChem (CID 163285468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).