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

C23H30N2O4 — CID 70605883

IUPACmethyl (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
SMILESCC[C@@]1(/C=C(\OC)C(=O)OC)CCCN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]21
InChIInChI=1S/C23H30N2O4/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/h7-8,13-14,21,24H,5-6,9-12H2,1-4H3/b19-14-/t21-,23+/m1/s1
InChIKeyJCGVMNNCJLIMRC-XFQANUGISA-N
MW398.50 g/mol
LogP3.97
Rot. Bonds5

About 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

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 (PubChem CID 70605883) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70605883
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethyl (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
SMILESCC[C@@]1(/C=C(\OC)C(=O)OC)CCCN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]21
InChIInChI=1S/C23H30N2O4/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/h7-8,13-14,21,24H,5-6,9-12H2,1-4H3/b19-14-/t21-,23+/m1/s1
InChIKeyJCGVMNNCJLIMRC-XFQANUGISA-N
XLogP3.97
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 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 with MolForge

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Related Compounds

methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
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
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
(2S,3S,8S)-16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14(19),15,17-tetraene
CID 6352277
N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride
CID 172842605
1-[6-methoxy-1-(methylaminomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]dodecan-1-one
CID 3814982
methyl (1R)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 7055191
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
methyl 2-(1-ethyl-6-methoxy-2,3,4,9-tetrahydrocarbazol-1-yl)acetate
CID 54177477
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(/C=C(\OC)C(=O)OC)CCCN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JCGVMNNCJLIMRC-XFQANUGISA-N. The full InChI is InChI=1S/C23H30N2O4/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/h7-8,13-14,21,24H,5-6,9-12H2,1-4H3/b19-14-/t21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).