5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one

C13H17BrN2O3 — CID 79336257

IUPAC5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one
SMILESCOCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H17BrN2O3/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18)
InChIKeyWFBDXICGTDGOBP-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.91
Rot. Bonds4

About 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one (PubChem CID 79336257) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one
PubChem CID79336257
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one
SMILESCOCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H17BrN2O3/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18)
InChIKeyWFBDXICGTDGOBP-UHFFFAOYSA-N
XLogP1.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one
CID 2804937
6-[Ethyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 55010486
3-Hydroxy-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
CID 60892934
5-Bromo-6-fluoro-3-hydroxy-2,3-dihydro-1H-indol-2-one
CID 61359887
3-Hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
CID 61604971
3-Hydroxy-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
CID 61605128
3-Hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
CID 65537857
5-Bromo-3-hydroxy-6-[methyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
CID 79335846
5-Bromo-6-[ethyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 79336540
5-Bromo-3-hydroxy-6-[methyl(3,3,3-trifluoropropyl)amino]-1,3-dihydroindol-2-one
CID 79336746
5-Bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 79343930
5-Bromo-3-hydroxy-6-[propyl(2,2,2-trifluoroethyl)amino]-1,3-dihydroindol-2-one
CID 79343931

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one (CID 79336257) is 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one is COCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one?
The InChIKey is WFBDXICGTDGOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18).
What are the key properties of 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one has a molecular weight of 329.19 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79336257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).