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

C27H32N2O2 — CID 10916726

IUPACmethyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
SMILESCC[C@H]1CN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2C[C@@H]1CC(=O)OC
InChIInChI=1S/C27H32N2O2/c1-3-20-18-28-14-13-23-22-11-7-8-12-24(22)29(17-19-9-5-4-6-10-19)27(23)25(28)15-21(20)16-26(30)31-2/h4-12,20-21,25H,3,13-18H2,1-2H3/t20-,21+,25+/m0/s1
InChIKeyVTUISUDPQJAWQX-BPYKYCOYSA-N
MW416.57 g/mol
LogP5.20
Rot. Bonds5

About 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

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 (PubChem CID 10916726) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
PubChem CID10916726
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Namemethyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
SMILESCC[C@H]1CN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2C[C@@H]1CC(=O)OC
InChIInChI=1S/C27H32N2O2/c1-3-20-18-28-14-13-23-22-11-7-8-12-24(22)29(17-19-9-5-4-6-10-19)27(23)25(28)15-21(20)16-26(30)31-2/h4-12,20-21,25H,3,13-18H2,1-2H3/t20-,21+,25+/m0/s1
InChIKeyVTUISUDPQJAWQX-BPYKYCOYSA-N
XLogP5.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1CN2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2C[C@@H]1CC(=O)OC.
What is the InChIKey of 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?
The InChIKey is VTUISUDPQJAWQX-BPYKYCOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-3-20-18-28-14-13-23-22-11-7-8-12-24(22)29(17-19-9-5-4-6-10-19)27(23)25(28)15-21(20)16-26(30)31-2/h4-12,20-21,25H,3,13-18H2,1-2H3/t20-,21+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10916726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).