methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

C23H21ClN2O2 — CID 102097540

IUPACmethyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O2/c1-28-23(27)19-13-26-10-9-17-16-7-2-3-8-20(16)25-22(17)21(26)12-18(19)14-5-4-6-15(24)11-14/h2-8,11,13,18,21,25H,9-10,12H2,1H3/t18-,21-/m1/s1
InChIKeyFUOMVGHBVKXKDD-WIYYLYMNSA-N
MW392.89 g/mol
LogP4.96
Rot. Bonds2

About methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (PubChem CID 102097540) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
PubChem CID102097540
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Namemethyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESCOC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O2/c1-28-23(27)19-13-26-10-9-17-16-7-2-3-8-20(16)25-22(17)21(26)12-18(19)14-5-4-6-15(24)11-14/h2-8,11,13,18,21,25H,9-10,12H2,1H3/t18-,21-/m1/s1
InChIKeyFUOMVGHBVKXKDD-WIYYLYMNSA-N
XLogP4.96
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 14104936
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
1-[1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenylethane-1,2-dione
CID 45168771
methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 72792886
methyl (2S,3S,4R,5S,7S)-17-chloro-5-hydroxy-4-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),8,14(19),15,17-pentaene-8-carboxylate
CID 138502045
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
CID 10970571
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 44716513
methyl 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
CID 42383850

Frequently Asked Questions

What is the IUPAC name of methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The IUPAC name of methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (CID 102097540) is methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The canonical SMILES for methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The InChIKey is FUOMVGHBVKXKDD-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-28-23(27)19-13-26-10-9-17-16-7-2-3-8-20(16)25-22(17)21(26)12-18(19)14-5-4-6-15(24)11-14/h2-8,11,13,18,21,25H,9-10,12H2,1H3/t18-,21-/m1/s1.
What are the key properties of methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate has a molecular weight of 392.89 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is sourced from PubChem (CID 102097540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).