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'}

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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).