3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one

C12H16FN3O — CID 114996534

IUPAC3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one
SMILESNCCCCNC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C12H16FN3O/c13-8-3-4-10-9(7-8)11(12(17)16-10)15-6-2-1-5-14/h3-4,7,11,15H,1-2,5-6,14H2,(H,16,17)
InChIKeyDTKAZNJBZIVNRR-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.15
Rot. Bonds5

About 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one

3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one (PubChem CID 114996534) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one
PubChem CID114996534
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one
SMILESNCCCCNC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C12H16FN3O/c13-8-3-4-10-9(7-8)11(12(17)16-10)15-6-2-1-5-14/h3-4,7,11,15H,1-2,5-6,14H2,(H,16,17)
InChIKeyDTKAZNJBZIVNRR-UHFFFAOYSA-N
XLogP1.15
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one (CID 114996534) is 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one is NCCCCNC1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one?
The InChIKey is DTKAZNJBZIVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-8-3-4-10-9(7-8)11(12(17)16-10)15-6-2-1-5-14/h3-4,7,11,15H,1-2,5-6,14H2,(H,16,17).
What are the key properties of 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one?
3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)-5-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 114996534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).