7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one

C13H17FN2O — CID 82190636

IUPAC7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2c(CCCCN)cc(F)cc21
InChIInChI=1S/C13H17FN2O/c1-8-11-7-10(14)6-9(4-2-3-5-15)12(11)16-13(8)17/h6-8H,2-5,15H2,1H3,(H,16,17)
InChIKeyBDUCFENHSINVFL-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.16
Rot. Bonds4

About 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one

7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one (PubChem CID 82190636) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one
PubChem CID82190636
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one
SMILESCC1C(=O)Nc2c(CCCCN)cc(F)cc21
InChIInChI=1S/C13H17FN2O/c1-8-11-7-10(14)6-9(4-2-3-5-15)12(11)16-13(8)17/h6-8H,2-5,15H2,1H3,(H,16,17)
InChIKeyBDUCFENHSINVFL-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one (CID 82190636) is 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one is CC1C(=O)Nc2c(CCCCN)cc(F)cc21.
What is the InChIKey of 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is BDUCFENHSINVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8-11-7-10(14)6-9(4-2-3-5-15)12(11)16-13(8)17/h6-8H,2-5,15H2,1H3,(H,16,17).
What are the key properties of 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one?
7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 236.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminobutyl)-5-fluoro-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 82190636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).