ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate

C13H15NO6 — CID 699772

IUPACethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C(=O)Nc2cc(OC)cc(OC)c21
InChIInChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)/t13-/m0/s1
InChIKeyPCCZQYRIWLXVNZ-ZDUSSCGKSA-N
MW281.26 g/mol
LogP0.41
Rot. Bonds4

About ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate

ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate (PubChem CID 699772) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
PubChem CID699772
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)[C@@]1(O)C(=O)Nc2cc(OC)cc(OC)c21
InChIInChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)/t13-/m0/s1
InChIKeyPCCZQYRIWLXVNZ-ZDUSSCGKSA-N
XLogP0.41
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
CID 117065700
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
ethyl 7-ethyl-2-(2-methoxy-4-methylsulfonyloxyphenyl)-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
CID 88601374
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
ethyl 2-(methylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 60787918
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136
ethyl 2-fluoro-3-hydroxy-3-(2,4,6-trimethoxyphenyl)propanoate
CID 79369051
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate (CID 699772) is ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate is CCOC(=O)[C@@]1(O)C(=O)Nc2cc(OC)cc(OC)c21.
What is the InChIKey of ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate?
The InChIKey is PCCZQYRIWLXVNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO6/c1-4-20-12(16)13(17)10-8(14-11(13)15)5-7(18-2)6-9(10)19-3/h5-6,17H,4H2,1-3H3,(H,14,15)/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate?
ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate has a molecular weight of 281.26 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 699772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).