methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate

C23H29ClN2O8 — CID 88794619

IUPACmethyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate
SMILESCC[C@@]1(/C=C(\OC)C(=O)OC)CCC[N+]2=C1c1[nH]c3ccc(OC)cc3c1CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28N2O4.ClHO4/c1-5-23(14-19(28-3)22(26)29-4)10-6-11-25-12-9-16-17-13-15(27-2)7-8-18(17)24-20(16)21(23)25;2-1(3,4)5/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,2,3,4,5)/b19-14-;/t23-;/m0./s1
InChIKeyCLIZJLGCILXWII-ZXGXVZMWSA-N
MW496.94 g/mol
LogP-1.33
Rot. Bonds5

About methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate

methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate (PubChem CID 88794619) has the molecular formula C23H29ClN2O8 and a molecular weight of 496.94 g/mol. Its IUPAC name is methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate.

Molecular Properties

Compound Namemethyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate
PubChem CID88794619
Molecular FormulaC23H29ClN2O8
Molecular Weight496.94 g/mol
Exact Mass496.16
IUPAC Namemethyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate
SMILESCC[C@@]1(/C=C(\OC)C(=O)OC)CCC[N+]2=C1c1[nH]c3ccc(OC)cc3c1CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28N2O4.ClHO4/c1-5-23(14-19(28-3)22(26)29-4)10-6-11-25-12-9-16-17-13-15(27-2)7-8-18(17)24-20(16)21(23)25;2-1(3,4)5/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,2,3,4,5)/b19-14-;/t23-;/m0./s1
InChIKeyCLIZJLGCILXWII-ZXGXVZMWSA-N
XLogP-1.33
TPSA155.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate with MolForge

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Related Compounds

methyl (Z)-3-[(1S,12bS)-1-ethyl-9-methoxy-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-methoxyprop-2-enoate
CID 70605883
methyl 2-(1-ethyl-6-methoxy-2,3,4,9-tetrahydrocarbazol-1-yl)acetate
CID 54177477
6-methoxy-1-methyl-2,3,4,9-tetrahydrocarbazole-1-carboxylic acid
CID 84742547
6-methoxy-1,2-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 102446924
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
2-(6-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)acetamide
CID 136594970
CID 131885395
CID 131885395
6-methoxy-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
CID 65335451
8-methoxy-6,11-dihydro-5H-benzo[a]carbazol-4-ol
CID 121005504
methyl 3-(2-hydroxybenzoyl)-9-methoxy-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-1-carboxylate
CID 123459805
3-acetyl-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylic acid
CID 152636602

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate?
The IUPAC name of methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate (CID 88794619) is methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate.
What is the SMILES notation for methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate?
The canonical SMILES for methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate is CC[C@@]1(/C=C(\OC)C(=O)OC)CCC[N+]2=C1c1[nH]c3ccc(OC)cc3c1CC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate?
The InChIKey is CLIZJLGCILXWII-ZXGXVZMWSA-N. The full InChI is InChI=1S/C23H28N2O4.ClHO4/c1-5-23(14-19(28-3)22(26)29-4)10-6-11-25-12-9-16-17-13-15(27-2)7-8-18(17)24-20(16)21(23)25;2-1(3,4)5/h7-8,13-14H,5-6,9-12H2,1-4H3;(H,2,3,4,5)/b19-14-;/t23-;/m0./s1.
What are the key properties of methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate?
methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate has a molecular weight of 496.94 g/mol, XLogP of -1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(1S)-1-ethyl-9-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-5-ium-1-yl]-2-methoxyprop-2-enoate perchlorate is sourced from PubChem (CID 88794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).