5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one

C18H19FN2O — CID 82173640

IUPAC5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c(F)cc(C(N)Cc3ccccc3)cc21
InChIInChI=1S/C18H19FN2O/c1-18(2)13-9-12(10-14(19)16(13)21-17(18)22)15(20)8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,20H2,1-2H3,(H,21,22)
InChIKeyQOCXKKNKOWSYIO-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.30
Rot. Bonds3

About 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one

5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one (PubChem CID 82173640) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one
PubChem CID82173640
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2c(F)cc(C(N)Cc3ccccc3)cc21
InChIInChI=1S/C18H19FN2O/c1-18(2)13-9-12(10-14(19)16(13)21-17(18)22)15(20)8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,20H2,1-2H3,(H,21,22)
InChIKeyQOCXKKNKOWSYIO-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one (CID 82173640) is 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2c(F)cc(C(N)Cc3ccccc3)cc21.
What is the InChIKey of 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one?
The InChIKey is QOCXKKNKOWSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-18(2)13-9-12(10-14(19)16(13)21-17(18)22)15(20)8-11-6-4-3-5-7-11/h3-7,9-10,15H,8,20H2,1-2H3,(H,21,22).
What are the key properties of 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one?
5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one has a molecular weight of 298.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 82173640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).