methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate

C27H30N2O3 — CID 15285097

IUPACmethyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C/C1=C\COCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-31-26(30)16-21-15-25-27-23(22-9-5-6-10-24(22)28-27)11-13-29(25)17-20(21)12-14-32-18-19-7-3-2-4-8-19/h2-10,12,21,25,28H,11,13-18H2,1H3/b20-12+/t21-,25+/m1/s1
InChIKeyYMEVZTFPBJEAMT-PFVSHTQGSA-N
MW430.55 g/mol
LogP4.79
Rot. Bonds6

About methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate

methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate (PubChem CID 15285097) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
PubChem CID15285097
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namemethyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C/C1=C\COCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-31-26(30)16-21-15-25-27-23(22-9-5-6-10-24(22)28-27)11-13-29(25)17-20(21)12-14-32-18-19-7-3-2-4-8-19/h2-10,12,21,25,28H,11,13-18H2,1H3/b20-12+/t21-,25+/m1/s1
InChIKeyYMEVZTFPBJEAMT-PFVSHTQGSA-N
XLogP4.79
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate with MolForge

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Related Compounds

2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
CID 130427206
dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
CID 22298009
[(1R)-1-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-hydroxyethyl] acetate
CID 163075246
methyl (2R)-2-[(2R,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
CID 154497472
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
benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 69231611
methyl 18-hydroxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
CID 14166904
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate (CID 15285097) is methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate is COC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C/C1=C\COCc1ccccc1.
What is the InChIKey of methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate?
The InChIKey is YMEVZTFPBJEAMT-PFVSHTQGSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-26(30)16-21-15-25-27-23(22-9-5-6-10-24(22)28-27)11-13-29(25)17-20(21)12-14-32-18-19-7-3-2-4-8-19/h2-10,12,21,25,28H,11,13-18H2,1H3/b20-12+/t21-,25+/m1/s1.
What are the key properties of methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate?
methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate has a molecular weight of 430.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate is sourced from PubChem (CID 15285097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).