methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate

C21H25N3O2 — CID 102278641

IUPACmethyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
SMILESCC[C@H]1CN2[C@H](C#N)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC(=O)OC
InChIInChI=1S/C21H25N3O2/c1-3-13-12-24-15(11-22)10-17-16-6-4-5-7-18(16)23-21(17)19(24)8-14(13)9-20(25)26-2/h4-7,13-15,19,23H,3,8-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyNQIASUHEFFGDCU-YGTYGHESSA-N
MW351.45 g/mol
LogP3.57
Rot. Bonds3

About methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate

methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate (PubChem CID 102278641) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
PubChem CID102278641
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namemethyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
SMILESCC[C@H]1CN2[C@H](C#N)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC(=O)OC
InChIInChI=1S/C21H25N3O2/c1-3-13-12-24-15(11-22)10-17-16-6-4-5-7-18(16)23-21(17)19(24)8-14(13)9-20(25)26-2/h4-7,13-15,19,23H,3,8-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyNQIASUHEFFGDCU-YGTYGHESSA-N
XLogP3.57
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate with MolForge

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Related Compounds

methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
CID 10096049
methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
CID 56950085
methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
CID 162916977
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3039336
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3000341
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
2-[(1S,2S,3R)-3-ethyl-1-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-N-methylacetamide
CID 132606380
2-[(1R,2R,3S)-3-ethyl-1-hydroxy-2,3,4,9-tetrahydro-1H-carbazol-2-yl]-N-methylacetamide
CID 132606381
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 10916726
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436
methyl (1S,14S,15S,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 45268651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate (CID 102278641) is methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate is CC[C@H]1CN2[C@H](C#N)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The InChIKey is NQIASUHEFFGDCU-YGTYGHESSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-3-13-12-24-15(11-22)10-17-16-6-4-5-7-18(16)23-21(17)19(24)8-14(13)9-20(25)26-2/h4-7,13-15,19,23H,3,8-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate is sourced from PubChem (CID 102278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).