5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one

C13H15BrN2O2 — CID 43207251

IUPAC5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one
SMILESC=COCCCNC1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-2-18-7-3-6-15-12-10-8-9(14)4-5-11(10)16-13(12)17/h2,4-5,8,12,15H,1,3,6-7H2,(H,16,17)
InChIKeyMDFQUIVSDWWFSB-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.58
Rot. Bonds6

About 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one

5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one (PubChem CID 43207251) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one
PubChem CID43207251
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one
SMILESC=COCCCNC1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C13H15BrN2O2/c1-2-18-7-3-6-15-12-10-8-9(14)4-5-11(10)16-13(12)17/h2,4-5,8,12,15H,1,3,6-7H2,(H,16,17)
InChIKeyMDFQUIVSDWWFSB-UHFFFAOYSA-N
XLogP2.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one (CID 43207251) is 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one is C=COCCCNC1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one?
The InChIKey is MDFQUIVSDWWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-2-18-7-3-6-15-12-10-8-9(14)4-5-11(10)16-13(12)17/h2,4-5,8,12,15H,1,3,6-7H2,(H,16,17).
What are the key properties of 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one?
5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-ethenoxypropylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 43207251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).