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

C17H17F2N3O — CID 59300770

IUPAC5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc(N)c(N)cc21
InChIInChI=1S/C17H17F2N3O/c1-17(2)11-6-13(20)14(21)7-15(11)22(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20-21H2,1-2H3
InChIKeyDEUDIGXDMIHSDT-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.95
Rot. Bonds2

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

5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one (PubChem CID 59300770) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one
PubChem CID59300770
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc(N)c(N)cc21
InChIInChI=1S/C17H17F2N3O/c1-17(2)11-6-13(20)14(21)7-15(11)22(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20-21H2,1-2H3
InChIKeyDEUDIGXDMIHSDT-UHFFFAOYSA-N
XLogP2.95
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.95
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-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one (CID 59300770) is 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc(N)c(N)cc21.
What is the InChIKey of 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one?
The InChIKey is DEUDIGXDMIHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-17(2)11-6-13(20)14(21)7-15(11)22(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20-21H2,1-2H3.
What are the key properties of 5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one?
5,6-diamino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one has a molecular weight of 317.34 g/mol, XLogP of 2.95, 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-[(2,4-difluorophenyl)methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 59300770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).