methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate

C22H25N2O3- — CID 162838463

IUPACmethyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate
SMILESC/C=C1\CN2CCc3c([n-]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H25N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20H,9-12H2,1-3H3/q-1/b14-4+,18-13+/t17-,20-/m0/s1
InChIKeyNYASZAFKORRGLP-DLTYQINTSA-N
MW365.45 g/mol
LogP3.37
Rot. Bonds3

About methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate (PubChem CID 162838463) has the molecular formula C22H25N2O3- and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate
PubChem CID162838463
Molecular FormulaC22H25N2O3-
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Namemethyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate
SMILESC/C=C1\CN2CCc3c([n-]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C22H25N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20H,9-12H2,1-3H3/q-1/b14-4+,18-13+/t17-,20-/m0/s1
InChIKeyNYASZAFKORRGLP-DLTYQINTSA-N
XLogP3.37
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate (CID 162838463) is methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate is C/C=C1\CN2CCc3c([n-]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is NYASZAFKORRGLP-DLTYQINTSA-N. The full InChI is InChI=1S/C22H25N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20H,9-12H2,1-3H3/q-1/b14-4+,18-13+/t17-,20-/m0/s1.
What are the key properties of methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 365.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 162838463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).