methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate

C21H19NO6 — CID 135415812

IUPACmethyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO6/c1-11(18-19(23)12-7-5-6-8-13(12)20(18)24)22-15-10-17(27-3)16(26-2)9-14(15)21(25)28-4/h5-10,23H,1-4H3/b22-11+
InChIKeyYTFIVDIMWNYAAV-SSDVNMTOSA-N
MW381.38 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate

methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate (PubChem CID 135415812) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate
PubChem CID135415812
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namemethyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO6/c1-11(18-19(23)12-7-5-6-8-13(12)20(18)24)22-15-10-17(27-3)16(26-2)9-14(15)21(25)28-4/h5-10,23H,1-4H3/b22-11+
InChIKeyYTFIVDIMWNYAAV-SSDVNMTOSA-N
XLogP3.75
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135438310
2-[N-(5-chloro-2-hydroxyphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135488854
3-hydroxy-2-[C-methyl-N-(2-phenylsulfanylphenyl)carbonimidoyl]inden-1-one
CID 135537857
2-[N-(3-acetylphenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135470599
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135441617
methyl (3Z)-1-hydroxy-3-(3-methylbut-2-enylidene)-4-oxonaphthalene-2-carboxylate
CID 134865560
4-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]benzenesulfonamide
CID 135408455
2-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135401657
3-hydroxy-2-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]inden-1-one
CID 135442008
methyl 2-[[5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]diazenyl]-4,5-dimethoxybenzoate
CID 170921437
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
N-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-nitrobenzamide
CID 170922650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate (CID 135415812) is methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1/N=C(\C)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate?
The InChIKey is YTFIVDIMWNYAAV-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H19NO6/c1-11(18-19(23)12-7-5-6-8-13(12)20(18)24)22-15-10-17(27-3)16(26-2)9-14(15)21(25)28-4/h5-10,23H,1-4H3/b22-11+.
What are the key properties of methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate?
methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate has a molecular weight of 381.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 135415812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).