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

C17H16FN3O3 — CID 59300774

IUPAC5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C17H16FN3O3/c1-17(2)12-7-13(19)15(21(23)24)8-14(12)20(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19H2,1-2H3
InChIKeyMFQFFYLQCQBOQM-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.14
Rot. Bonds3

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

5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one (PubChem CID 59300774) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
PubChem CID59300774
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C17H16FN3O3/c1-17(2)12-7-13(19)15(21(23)24)8-14(12)20(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19H2,1-2H3
InChIKeyMFQFFYLQCQBOQM-UHFFFAOYSA-N
XLogP3.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.14
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-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The IUPAC name of 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one (CID 59300774) is 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The canonical SMILES for 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one is CC1(C)C(=O)N(Cc2ccc(F)cc2)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
The InChIKey is MFQFFYLQCQBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-17(2)12-7-13(19)15(21(23)24)8-14(12)20(16(17)22)9-10-3-5-11(18)6-4-10/h3-8H,9,19H2,1-2H3.
What are the key properties of 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one?
5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one has a molecular weight of 329.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-fluorophenyl)methyl]-3,3-dimethyl-6-nitroindol-2-one is sourced from PubChem (CID 59300774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).