methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate

C13H15NO3 — CID 52911264

IUPACmethyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C
InChIInChI=1S/C13H15NO3/c1-13(2)9-7-8(11(15)17-4)5-6-10(9)14(3)12(13)16/h5-7H,1-4H3
InChIKeyMGWJMLXPUZSJKB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.73
Rot. Bonds1

About methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate

methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate (PubChem CID 52911264) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
PubChem CID52911264
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C
InChIInChI=1S/C13H15NO3/c1-13(2)9-7-8(11(15)17-4)5-6-10(9)14(3)12(13)16/h5-7H,1-4H3
InChIKeyMGWJMLXPUZSJKB-UHFFFAOYSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1,3-dimethyl-3-nitrooxy-2-oxoindole-5-carboxylate
CID 12060505
2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
CID 82479711
methyl 1,3,3-trimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]indole-5-carboxylate
CID 5105288
methyl 3-(azidomethyl)-1,3-dimethyl-2-oxoindole-5-carboxylate
CID 139259072
N-(3-methoxyphenyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 110764410
N-(3-hydroxypropyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 98020122
methyl 5-bromo-1,3,3-trimethyl-2-oxoindole-6-carboxylate
CID 156537382
(1,3,3-trimethyl-2-oxoindol-5-yl)thiourea
CID 169359637
methyl 4-[(E)-3-oxo-3-[[4-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3-thiazol-2-yl]amino]prop-1-enyl]benzoate
CID 108731016
methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
dimethyl 3,3-dimethyl-2H-indole-1,5-dicarboxylate
CID 101144422
methyl (2Z)-1,3,3-trimethyl-2-[(2Z)-2-(2-methylindol-3-ylidene)ethylidene]indole-5-carboxylate
CID 129348206

Frequently Asked Questions

What is the IUPAC name of methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The IUPAC name of methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate (CID 52911264) is methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The canonical SMILES for methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C.
What is the InChIKey of methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate?
The InChIKey is MGWJMLXPUZSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)9-7-8(11(15)17-4)5-6-10(9)14(3)12(13)16/h5-7H,1-4H3.
What are the key properties of methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate?
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate is sourced from PubChem (CID 52911264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).