6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one

C14H17F3N2O2 — CID 157042308

IUPAC6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one
SMILESCOCCN1C(=O)C(C)(C)c2c1cc(N)cc2C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-13(2)11-9(14(15,16)17)6-8(18)7-10(11)19(12(13)20)4-5-21-3/h6-7H,4-5,18H2,1-3H3
InChIKeyHARBMBXIDZCFGT-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.56
Rot. Bonds3

About 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one

6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one (PubChem CID 157042308) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one
PubChem CID157042308
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one
SMILESCOCCN1C(=O)C(C)(C)c2c1cc(N)cc2C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-13(2)11-9(14(15,16)17)6-8(18)7-10(11)19(12(13)20)4-5-21-3/h6-7H,4-5,18H2,1-3H3
InChIKeyHARBMBXIDZCFGT-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one?
The IUPAC name of 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one (CID 157042308) is 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one?
The canonical SMILES for 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one is COCCN1C(=O)C(C)(C)c2c1cc(N)cc2C(F)(F)F.
What is the InChIKey of 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one?
The InChIKey is HARBMBXIDZCFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-13(2)11-9(14(15,16)17)6-8(18)7-10(11)19(12(13)20)4-5-21-3/h6-7H,4-5,18H2,1-3H3.
What are the key properties of 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one?
6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one has a molecular weight of 302.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methoxyethyl)-3,3-dimethyl-4-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 157042308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).