2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one

C16H14F3NO — CID 2321980

IUPAC2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCCC2=O
InChIInChI=1S/C16H14F3NO/c1-10-8-13-14(6-3-7-15(13)21)20(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyAKKHAWKRXWNILC-UHFFFAOYSA-N
MW293.29 g/mol
LogP4.32
Rot. Bonds1

About 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one

2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 2321980) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
PubChem CID2321980
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESCc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCCC2=O
InChIInChI=1S/C16H14F3NO/c1-10-8-13-14(6-3-7-15(13)21)20(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeyAKKHAWKRXWNILC-UHFFFAOYSA-N
XLogP4.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (CID 2321980) is 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is Cc1cc2c(n1-c1cccc(C(F)(F)F)c1)CCCC2=O.
What is the InChIKey of 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is AKKHAWKRXWNILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c1-10-8-13-14(6-3-7-15(13)21)20(10)12-5-2-4-11(9-12)16(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 293.29 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 2321980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).