methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate

C24H27N3O4 — CID 10927955

IUPACmethyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate
SMILESCC[C@]1(CC(C#N)OC(C)=O)CC(C(=O)OC)=CN2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C24H27N3O4/c1-4-24(12-17(13-25)31-15(2)28)11-16(23(29)30-3)14-27-10-9-19-18-7-5-6-8-20(18)26-21(19)22(24)27/h5-8,14,17,22,26H,4,9-12H2,1-3H3/t17?,22-,24+/m0/s1
InChIKeyKYPCVWLQPHCEID-PEHCJWRVSA-N
MW421.50 g/mol
LogP3.77
Rot. Bonds5

About methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate

methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate (PubChem CID 10927955) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate
PubChem CID10927955
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate
SMILESCC[C@]1(CC(C#N)OC(C)=O)CC(C(=O)OC)=CN2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C24H27N3O4/c1-4-24(12-17(13-25)31-15(2)28)11-16(23(29)30-3)14-27-10-9-19-18-7-5-6-8-20(18)26-21(19)22(24)27/h5-8,14,17,22,26H,4,9-12H2,1-3H3/t17?,22-,24+/m0/s1
InChIKeyKYPCVWLQPHCEID-PEHCJWRVSA-N
XLogP3.77
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl 1-(2-cyano-3-methoxy-3-oxopropyl)-1-ethyl-3-oxo-5,6,11,11b-tetrahydro-2H-indolizino[8,7-b]indole-2-carboxylate
CID 12501381
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxypropanoic acid
CID 22827346
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoic acid
CID 131713638
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096
methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
CID 145393601

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate?
The IUPAC name of methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate (CID 10927955) is methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate?
The canonical SMILES for methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate is CC[C@]1(CC(C#N)OC(C)=O)CC(C(=O)OC)=CN2CCc3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate?
The InChIKey is KYPCVWLQPHCEID-PEHCJWRVSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-24(12-17(13-25)31-15(2)28)11-16(23(29)30-3)14-27-10-9-19-18-7-5-6-8-20(18)26-21(19)22(24)27/h5-8,14,17,22,26H,4,9-12H2,1-3H3/t17?,22-,24+/m0/s1.
What are the key properties of methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate?
methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12bR)-1-(2-acetyloxy-2-cyanoethyl)-1-ethyl-6,7,12,12b-tetrahydro-2H-indolo[2,3-a]quinolizine-3-carboxylate is sourced from PubChem (CID 10927955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).