5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one

C17H15F2N3O3 — CID 59300945

IUPAC5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C17H15F2N3O3/c1-17(2)11-6-13(20)15(22(24)25)7-14(11)21(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20H2,1-2H3
InChIKeyCVYYNPNKVOYEOK-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.28
Rot. Bonds3

About 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one

5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one (PubChem CID 59300945) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
PubChem CID59300945
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C17H15F2N3O3/c1-17(2)11-6-13(20)15(22(24)25)7-14(11)21(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20H2,1-2H3
InChIKeyCVYYNPNKVOYEOK-UHFFFAOYSA-N
XLogP3.28
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The IUPAC name of 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one (CID 59300945) is 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The canonical SMILES for 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one is CC1(C)C(=O)N(Cc2ccc(F)cc2F)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The InChIKey is CVYYNPNKVOYEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-17(2)11-6-13(20)15(22(24)25)7-14(11)21(16(17)23)8-9-3-4-10(18)5-12(9)19/h3-7H,8,20H2,1-2H3.
What are the key properties of 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one has a molecular weight of 347.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one is sourced from PubChem (CID 59300945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).