(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one

C28H37ClFN3O3 — CID 168998287

IUPAC(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one
SMILESCCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCCOc1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C14H18ClNO.C14H19FN2O2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(14)17;1-2-3-6-19-11-4-5-12(13(15)7-11)14(18)17-8-10(16)9-17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17);4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyMWRCFTWQYKREPB-UHFFFAOYSA-N
MW518.07 g/mol
LogP5.92
Rot. Bonds9

About (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one

(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one (PubChem CID 168998287) has the molecular formula C28H37ClFN3O3 and a molecular weight of 518.07 g/mol. Its IUPAC name is (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one.

Molecular Properties

Compound Name(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one
PubChem CID168998287
Molecular FormulaC28H37ClFN3O3
Molecular Weight518.07 g/mol
Exact Mass517.25
IUPAC Name(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one
SMILESCCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCCOc1ccc(C(=O)N2CC(N)C2)c(F)c1
InChIInChI=1S/C14H18ClNO.C14H19FN2O2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(14)17;1-2-3-6-19-11-4-5-12(13(15)7-11)14(18)17-8-10(16)9-17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17);4-5,7,10H,2-3,6,8-9,16H2,1H3
InChIKeyMWRCFTWQYKREPB-UHFFFAOYSA-N
XLogP5.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one?
The IUPAC name of (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one (CID 168998287) is (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one.
What is the SMILES notation for (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one?
The canonical SMILES for (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one is CCCC1(CCC)C(=O)Nc2ccc(Cl)cc21.CCCCOc1ccc(C(=O)N2CC(N)C2)c(F)c1.
What is the InChIKey of (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one?
The InChIKey is MWRCFTWQYKREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO.C14H19FN2O2/c1-3-7-14(8-4-2)11-9-10(15)5-6-12(11)16-13(14)17;1-2-3-6-19-11-4-5-12(13(15)7-11)14(18)17-8-10(16)9-17/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17);4-5,7,10H,2-3,6,8-9,16H2,1H3.
What are the key properties of (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one?
(3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one has a molecular weight of 518.07 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazetidin-1-yl)-(4-butoxy-2-fluorophenyl)methanone;5-chloro-3,3-dipropyl-1H-indol-2-one is sourced from PubChem (CID 168998287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).