5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol

C11H12Cl3NO4 — CID 158837669

IUPAC5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol
SMILESCOc1ccc2c(c1)CC(=O)N2.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9NO2.C2H3Cl3O2/c1-12-7-2-3-8-6(4-7)5-9(11)10-8;3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H,10,11);1,6-7H
InChIKeyIXVMMOWLTOEIJM-UHFFFAOYSA-N
MW328.58 g/mol
LogP1.86
Rot. Bonds1

About 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol

5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol (PubChem CID 158837669) has the molecular formula C11H12Cl3NO4 and a molecular weight of 328.58 g/mol. Its IUPAC name is 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Name5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol
PubChem CID158837669
Molecular FormulaC11H12Cl3NO4
Molecular Weight328.58 g/mol
Exact Mass326.98
IUPAC Name5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol
SMILESCOc1ccc2c(c1)CC(=O)N2.OC(O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9NO2.C2H3Cl3O2/c1-12-7-2-3-8-6(4-7)5-9(11)10-8;3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H,10,11);1,6-7H
InChIKeyIXVMMOWLTOEIJM-UHFFFAOYSA-N
XLogP1.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.58
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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5-[(3-methoxyphenyl)-(methylamino)methyl]-1,3-dihydroindol-2-one
CID 43484817
1-(2,4-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375576
1-(2,5-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 155113917
1-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375542
4-methoxy-N'-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]benzohydrazide
CID 9056007
5-[(3-methoxyphenyl)methylsulfonyl]-1,3-dihydroindol-2-one
CID 18179648
N-[(4-methoxyphenyl)methyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 11346996
5-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]-1,3-dihydroindol-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol (CID 158837669) is 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol is COc1ccc2c(c1)CC(=O)N2.OC(O)C(Cl)(Cl)Cl.
What is the InChIKey of 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol?
The InChIKey is IXVMMOWLTOEIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C2H3Cl3O2/c1-12-7-2-3-8-6(4-7)5-9(11)10-8;3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H,10,11);1,6-7H.
What are the key properties of 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol?
5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol has a molecular weight of 328.58 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dihydroindol-2-one;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 158837669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).