methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate

C13H14N4O3 — CID 139259072

IUPACmethyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(CN=[N+]=[N-])C(=O)N2C
InChIInChI=1S/C13H14N4O3/c1-13(7-15-16-14)9-6-8(11(18)20-3)4-5-10(9)17(2)12(13)19/h4-6H,7H2,1-3H3
InChIKeyIXDWKEDZNAEBQJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.02
Rot. Bonds3

About methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate

methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate (PubChem CID 139259072) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
PubChem CID139259072
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Namemethyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(CN=[N+]=[N-])C(=O)N2C
InChIInChI=1S/C13H14N4O3/c1-13(7-15-16-14)9-6-8(11(18)20-3)4-5-10(9)17(2)12(13)19/h4-6H,7H2,1-3H3
InChIKeyIXDWKEDZNAEBQJ-UHFFFAOYSA-N
XLogP2.02
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
CID 12060505
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
CID 5105288
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
CID 82479711
5-(2-aminoacetyl)-1,3,3-trimethylindol-2-one
CID 82495676
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 4-amino-3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826697
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
2-[(3R)-5-methoxy-1,3-dimethyl-2-oxoindol-3-yl]acetaldehyde
CID 24950980

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate?
The IUPAC name of methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate (CID 139259072) is methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate.
What is the SMILES notation for methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate?
The canonical SMILES for methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(CN=[N+]=[N-])C(=O)N2C.
What is the InChIKey of methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate?
The InChIKey is IXDWKEDZNAEBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-13(7-15-16-14)9-6-8(11(18)20-3)4-5-10(9)17(2)12(13)19/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate?
methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate is sourced from PubChem (CID 139259072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).