methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate

C40H48N4O3 — CID 163168012

IUPACmethyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate
SMILESCC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CC1=CN2C[C@H](CC)[C@@H](CCO)CC2c2[nH]c3ccccc3c21)C(=O)OC
InChIInChI=1S/C40H48N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h5-13,23-24,26,31-32,35-36,41-42,45H,4,14-22H2,1-3H3/t24-,26-,31-,32-,35?,36-/m0/s1
InChIKeyUFDMRNPBDIWDMN-OBCTVHHHSA-N
MW632.85 g/mol
LogP7.52
Rot. Bonds7

About methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate

methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate (PubChem CID 163168012) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate
PubChem CID163168012
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC Namemethyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate
SMILESCC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CC1=CN2C[C@H](CC)[C@@H](CCO)CC2c2[nH]c3ccccc3c21)C(=O)OC
InChIInChI=1S/C40H48N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h5-13,23-24,26,31-32,35-36,41-42,45H,4,14-22H2,1-3H3/t24-,26-,31-,32-,35?,36-/m0/s1
InChIKeyUFDMRNPBDIWDMN-OBCTVHHHSA-N
XLogP7.52
TPSA84.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate with MolForge

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Related Compounds

2-(3-ethyl-10-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
CID 14414973
[(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-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
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
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 (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
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 (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
dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
CID 22298009
methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate
CID 11091256
3-ethyl-2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-3-ylmethyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine
CID 78385380

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate (CID 163168012) is methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate is CC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CC1=CN2C[C@H](CC)[C@@H](CCO)CC2c2[nH]c3ccccc3c21)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate?
The InChIKey is UFDMRNPBDIWDMN-OBCTVHHHSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h5-13,23-24,26,31-32,35-36,41-42,45H,4,14-22H2,1-3H3/t24-,26-,31-,32-,35?,36-/m0/s1.
What are the key properties of methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate?
methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate has a molecular weight of 632.85 g/mol, XLogP of 7.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate is sourced from PubChem (CID 163168012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).