methyl 1-benzyl-2,3-dioxoindole-5-carboxylate

C17H13NO4 — CID 11493090

IUPACmethyl 1-benzyl-2,3-dioxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C17H13NO4/c1-22-17(21)12-7-8-14-13(9-12)15(19)16(20)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAUEGQRDPEGTAPP-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.20
Rot. Bonds3

About methyl 1-benzyl-2,3-dioxoindole-5-carboxylate

methyl 1-benzyl-2,3-dioxoindole-5-carboxylate (PubChem CID 11493090) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 1-benzyl-2,3-dioxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,3-dioxoindole-5-carboxylate
PubChem CID11493090
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Namemethyl 1-benzyl-2,3-dioxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIInChI=1S/C17H13NO4/c1-22-17(21)12-7-8-14-13(9-12)15(19)16(20)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyAUEGQRDPEGTAPP-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,3-dioxoindoline-7-carboxylate
CID 1946733
1-Methyl-2,3-dioxoindoline-5-carboxylic acid
CID 515951
Methyl 4-oxo-2-phenyl-1,4-dihydroquinoline-6-carboxylate
CID 13421594
2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid benzyl ester
CID 10468909
2,3-dioxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 3265762
1-[(3-Methoxyphenyl)methyl]-2,3-dioxo-indoline-5-carboxamide
CID 515967
4-Hydroxy-2-methyl-3-pyrrolidin-1-ylmethyl-quinoline-6-carboxylic acid methyl ester
CID 647468
ethyl 4-{(3E)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}benzoate
CID 5935441
Ethyl 4-[2-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-1-YL)acetamido]benzoate
CID 16031627
methyl (E)-3-[1-[(3,5-dimethylphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212286
ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212373
butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212375

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,3-dioxoindole-5-carboxylate?
The IUPAC name of methyl 1-benzyl-2,3-dioxoindole-5-carboxylate (CID 11493090) is methyl 1-benzyl-2,3-dioxoindole-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,3-dioxoindole-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,3-dioxoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-2,3-dioxoindole-5-carboxylate?
The InChIKey is AUEGQRDPEGTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-17(21)12-7-8-14-13(9-12)15(19)16(20)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 1-benzyl-2,3-dioxoindole-5-carboxylate?
methyl 1-benzyl-2,3-dioxoindole-5-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,3-dioxoindole-5-carboxylate is sourced from PubChem (CID 11493090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).