(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate

C12H13NO3 — CID 10867765

IUPAC(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)C(=O)N2C
InChIInChI=1S/C12H13NO3/c1-7-10-6-9(16-8(2)14)4-5-11(10)13(3)12(7)15/h4-7H,1-3H3
InChIKeyHIXBDVBWJJSIJG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.69
Rot. Bonds1

About (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate

(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate (PubChem CID 10867765) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate
PubChem CID10867765
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(C)C(=O)N2C
InChIInChI=1S/C12H13NO3/c1-7-10-6-9(16-8(2)14)4-5-11(10)13(3)12(7)15/h4-7H,1-3H3
InChIKeyHIXBDVBWJJSIJG-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-2-oxoacetate
CID 117406951
[(1R,2R,9R,10R)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945296
[(1S,2R,9R,10S)-13,19,25-triacetyloxy-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23(28),24,26-dodecaenyl] acetate
CID 46945298
3-(1,3-dimethyl-2-oxo-3H-indol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 115003443
2-[1-(1,3-dimethyl-2-oxo-3H-indol-5-yl)cyclopropyl]acetic acid
CID 115003473
(1-methyl-2-sulfanylidene-3H-indol-5-yl) acetate
CID 10082232
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylphenyl] acetate
CID 23306281
3-(2,5-dimethylpyrrol-1-yl)-5-methoxy-1-methyl-3H-indol-2-one
CID 71728923
methyl 5-bromo-1-methyl-2-oxo-3H-indole-3-carboxylate
CID 158369582
CID 10669647
CID 10669647
[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] acetate
CID 2888659
[3-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl] acetate
CID 1367697

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate?
The IUPAC name of (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate (CID 10867765) is (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate.
What is the SMILES notation for (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate?
The canonical SMILES for (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate is CC(=O)Oc1ccc2c(c1)C(C)C(=O)N2C.
What is the InChIKey of (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate?
The InChIKey is HIXBDVBWJJSIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-10-6-9(16-8(2)14)4-5-11(10)13(3)12(7)15/h4-7H,1-3H3.
What are the key properties of (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate?
(1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate has a molecular weight of 219.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2-oxo-3H-indol-5-yl) acetate is sourced from PubChem (CID 10867765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).