tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate

C24H34N2O2 — CID 100937961

IUPACtert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
SMILESCC[C@@H]1C[C@@H](CCC(=O)OC(C)(C)C)[C@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C24H34N2O2/c1-5-16-14-17(10-11-21(27)28-24(2,3)4)23-22-19(12-13-26(23)15-16)18-8-6-7-9-20(18)25-22/h6-9,16-17,23,25H,5,10-15H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyDQHWRILCCRPZBD-QZMQVMSPSA-N
MW382.55 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate

tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate (PubChem CID 100937961) has the molecular formula C24H34N2O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
PubChem CID100937961
Molecular FormulaC24H34N2O2
Molecular Weight382.55 g/mol
Exact Mass382.26
IUPAC Nametert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
SMILESCC[C@@H]1C[C@@H](CCC(=O)OC(C)(C)C)[C@H]2c3[nH]c4ccccc4c3CCN2C1
InChIInChI=1S/C24H34N2O2/c1-5-16-14-17(10-11-21(27)28-24(2,3)4)23-22-19(12-13-26(23)15-16)18-8-6-7-9-20(18)25-22/h6-9,16-17,23,25H,5,10-15H2,1-4H3/t16-,17-,23+/m1/s1
InChIKeyDQHWRILCCRPZBD-QZMQVMSPSA-N
XLogP5.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate with MolForge

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Related Compounds

methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
(1S)-1-[(1S,3S,12bS)-1-(hydroxymethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol
CID 11022980
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one
CID 177482511
tert-butyl N-[(1S,12bR)-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl]carbamate
CID 101025876
(2S,3R)-5-methyl-3-phenyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene
CID 10381147
(15S)-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene
CID 146507207
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine
CID 165020189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate (CID 100937961) is tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate is CC[C@@H]1C[C@@H](CCC(=O)OC(C)(C)C)[C@H]2c3[nH]c4ccccc4c3CCN2C1.
What is the InChIKey of tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The InChIKey is DQHWRILCCRPZBD-QZMQVMSPSA-N. The full InChI is InChI=1S/C24H34N2O2/c1-5-16-14-17(10-11-21(27)28-24(2,3)4)23-22-19(12-13-26(23)15-16)18-8-6-7-9-20(18)25-22/h6-9,16-17,23,25H,5,10-15H2,1-4H3/t16-,17-,23+/m1/s1.
What are the key properties of tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate has a molecular weight of 382.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate is sourced from PubChem (CID 100937961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).