methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate

C20H22N2O5 — CID 139185433

IUPACmethyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate
SMILESCC[C@]1(CC(=O)/C(=N/OC)C(=O)OC)CCC(=O)n2c1cc1ccccc12
InChIInChI=1S/C20H22N2O5/c1-4-20(12-15(23)18(21-27-3)19(25)26-2)10-9-17(24)22-14-8-6-5-7-13(14)11-16(20)22/h5-8,11H,4,9-10,12H2,1-3H3/b21-18-/t20-/m1/s1
InChIKeyVGDSEPSSSDXBSU-HWCXCKHPSA-N
MW370.41 g/mol
LogP2.86
Rot. Bonds6

About methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate

methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate (PubChem CID 139185433) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate
PubChem CID139185433
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate
SMILESCC[C@]1(CC(=O)/C(=N/OC)C(=O)OC)CCC(=O)n2c1cc1ccccc12
InChIInChI=1S/C20H22N2O5/c1-4-20(12-15(23)18(21-27-3)19(25)26-2)10-9-17(24)22-14-8-6-5-7-13(14)11-16(20)22/h5-8,11H,4,9-10,12H2,1-3H3/b21-18-/t20-/m1/s1
InChIKeyVGDSEPSSSDXBSU-HWCXCKHPSA-N
XLogP2.86
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 8-methyl-7,9-dioxo-6,11-dihydro-5bH-indolizino[1,2-b]quinoline-8-carboxylate
CID 288099
dimethyl 10-[(E)-2-nitrovinyl]-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 6474609
Dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
CID 164946678
Dimethyl 2-[(5-fluoro-1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
CID 101402230
Dimethyl 2-buta-2,3-dienyl-2-[(5-fluoro-1-methylindol-2-yl)methyl]propanedioate
CID 102082697
methyl 9-(4-fluorophenyl)-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indole-7-carboxylate
CID 135068236
dimethyl 7,8-dihydro-6H-pyrido[1,2-a]indole-9,9-dicarboxylate
CID 68351977
tert-Butyl 2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-indole-1-carboxylate
CID 53439126
dimethyl 4,9-dimethyl-3,4-dihydro-1H-carbazole-2,2-dicarboxylate
CID 11174502
Dimethyl 2-[(1-methylindol-2-yl)methyl]-2-prop-2-enylpropanedioate
CID 11243963
9-O-tert-butyl 2-O-methyl 1,2,3,4-tetrahydrocarbazole-2,9-dicarboxylate
CID 11515434
Dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
CID 11974893

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate?
The IUPAC name of methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate (CID 139185433) is methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate is CC[C@]1(CC(=O)/C(=N/OC)C(=O)OC)CCC(=O)n2c1cc1ccccc12.
What is the InChIKey of methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate?
The InChIKey is VGDSEPSSSDXBSU-HWCXCKHPSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-20(12-15(23)18(21-27-3)19(25)26-2)10-9-17(24)22-14-8-6-5-7-13(14)11-16(20)22/h5-8,11H,4,9-10,12H2,1-3H3/b21-18-/t20-/m1/s1.
What are the key properties of methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate?
methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate has a molecular weight of 370.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-4-[(9R)-9-ethyl-6-oxo-7,8-dihydropyrido[1,2-a]indol-9-yl]-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 139185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).