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

C27H29F3N2O — CID 158061084

IUPAC1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESCCc1c(-c2cccc(C(F)(F)F)c2)c2c(n1CCN(C)C)CC(c1ccccc1)CC2=O
InChIInChI=1S/C27H29F3N2O/c1-4-22-25(19-11-8-12-21(15-19)27(28,29)30)26-23(32(22)14-13-31(2)3)16-20(17-24(26)33)18-9-6-5-7-10-18/h5-12,15,20H,4,13-14,16-17H2,1-3H3
InChIKeyFKQNVLLHDFKKQV-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.21
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 158061084) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
PubChem CID158061084
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one
SMILESCCc1c(-c2cccc(C(F)(F)F)c2)c2c(n1CCN(C)C)CC(c1ccccc1)CC2=O
InChIInChI=1S/C27H29F3N2O/c1-4-22-25(19-11-8-12-21(15-19)27(28,29)30)26-23(32(22)14-13-31(2)3)16-20(17-24(26)33)18-9-6-5-7-10-18/h5-12,15,20H,4,13-14,16-17H2,1-3H3
InChIKeyFKQNVLLHDFKKQV-UHFFFAOYSA-N
XLogP6.21
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one (CID 158061084) is 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is CCc1c(-c2cccc(C(F)(F)F)c2)c2c(n1CCN(C)C)CC(c1ccccc1)CC2=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is FKQNVLLHDFKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-4-22-25(19-11-8-12-21(15-19)27(28,29)30)26-23(32(22)14-13-31(2)3)16-20(17-24(26)33)18-9-6-5-7-10-18/h5-12,15,20H,4,13-14,16-17H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one?
1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 454.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2-ethyl-6-phenyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 158061084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).