5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one

C17H18FN3O — CID 59300915

IUPAC5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc(N)c(N)cc21
InChIInChI=1S/C17H18FN3O/c1-17(2)12-7-13(19)14(20)8-15(12)21(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19-20H2,1-2H3
InChIKeyPBWYIMNJJNBYCZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.81
Rot. Bonds2

About 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one

5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one (PubChem CID 59300915) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one
PubChem CID59300915
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc(N)c(N)cc21
InChIInChI=1S/C17H18FN3O/c1-17(2)12-7-13(19)14(20)8-15(12)21(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19-20H2,1-2H3
InChIKeyPBWYIMNJJNBYCZ-UHFFFAOYSA-N
XLogP2.81
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one (CID 59300915) is 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one?
The InChIKey is PBWYIMNJJNBYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-17(2)12-7-13(19)14(20)8-15(12)21(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19-20H2,1-2H3.
What are the key properties of 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one?
5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one has a molecular weight of 299.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-1-[(4-fluorophenyl)methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 59300915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).