tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate

C30H44N2O4Si — CID 73055229

IUPACtert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
SMILESC/C=C1\C(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-10-21-20(16-18-35-37(8,9)30(5,6)7)19-25-26-23(15-17-31(25)27(21)33)22-13-11-12-14-24(22)32(26)28(34)36-29(2,3)4/h10-14,20,25H,15-19H2,1-9H3/b21-10-/t20-,25-/m0/s1
InChIKeyCBDZJWZPRFHNQU-GMJHQBOQSA-N
MW524.78 g/mol
LogP7.23
Rot. Bonds4

About tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate

tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate (PubChem CID 73055229) has the molecular formula C30H44N2O4Si and a molecular weight of 524.78 g/mol. Its IUPAC name is tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
PubChem CID73055229
Molecular FormulaC30H44N2O4Si
Molecular Weight524.78 g/mol
Exact Mass524.31
IUPAC Nametert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
SMILESC/C=C1\C(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C[C@@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-10-21-20(16-18-35-37(8,9)30(5,6)7)19-25-26-23(15-17-31(25)27(21)33)22-13-11-12-14-24(22)32(26)28(34)36-29(2,3)4/h10-14,20,25H,15-19H2,1-9H3/b21-10-/t20-,25-/m0/s1
InChIKeyCBDZJWZPRFHNQU-GMJHQBOQSA-N
XLogP7.23
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,12bS)-2-(2-ethoxy-2-oxoethyl)-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 73055227
tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
CID 45103025
3-[(1S,12bR)-1-ethyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,6,7,12b-tetrahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoic acid
CID 11719134
tert-butyl (6R,12bS)-6-formyl-4-oxo-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizine-12-carboxylate
CID 11537930
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
9-O-tert-butyl 2-O-methyl 1-(4-oxobutyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2,9-dicarboxylate
CID 11395476
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626
tert-butyl (2S,5R,12bS)-2-tert-butyl-5-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-12-carboxylate
CID 15102329
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
ditert-butyl 5-[2-(dimethoxymethyl)-3-methoxy-3-oxopropyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3,6-dicarboxylate
CID 101179339
tert-butyl (4E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydrazinylidene-2,3-dihydroquinoline-1-carboxylate
CID 58274799
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
CID 102493595

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The IUPAC name of tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate (CID 73055229) is tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate.
What is the SMILES notation for tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The canonical SMILES for tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate is C/C=C1\C(=O)N2CCc3c(n(C(=O)OC(C)(C)C)c4ccccc34)[C@@H]2C[C@@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
The InChIKey is CBDZJWZPRFHNQU-GMJHQBOQSA-N. The full InChI is InChI=1S/C30H44N2O4Si/c1-10-21-20(16-18-35-37(8,9)30(5,6)7)19-25-26-23(15-17-31(25)27(21)33)22-13-11-12-14-24(22)32(26)28(34)36-29(2,3)4/h10-14,20,25H,15-19H2,1-9H3/b21-10-/t20-,25-/m0/s1.
What are the key properties of tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate?
tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate has a molecular weight of 524.78 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate is sourced from PubChem (CID 73055229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).