(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one

C21H18F3NOS — CID 166447926

IUPAC(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
SMILESCCc1c2n(c3ccccc13)C(=O)[C@@](C)(CSC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H18F3NOS/c1-3-13-14-8-5-7-11-17(14)25-18(13)15-9-4-6-10-16(15)20(2,19(25)26)12-27-21(22,23)24/h4-11H,3,12H2,1-2H3/t20-/m0/s1
InChIKeyCNFYNNHOMWVPNL-FQEVSTJZSA-N
MW389.44 g/mol
LogP6.04
Rot. Bonds3

About (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one

(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one (PubChem CID 166447926) has the molecular formula C21H18F3NOS and a molecular weight of 389.44 g/mol. Its IUPAC name is (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
PubChem CID166447926
Molecular FormulaC21H18F3NOS
Molecular Weight389.44 g/mol
Exact Mass389.11
IUPAC Name(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
SMILESCCc1c2n(c3ccccc13)C(=O)[C@@](C)(CSC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C21H18F3NOS/c1-3-13-14-8-5-7-11-17(14)25-18(13)15-9-4-6-10-16(15)20(2,19(25)26)12-27-21(22,23)24/h4-11H,3,12H2,1-2H3/t20-/m0/s1
InChIKeyCNFYNNHOMWVPNL-FQEVSTJZSA-N
XLogP6.04
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-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 (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one (CID 166447926) is (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one is CCc1c2n(c3ccccc13)C(=O)[C@@](C)(CSC(F)(F)F)c1ccccc1-2.
What is the InChIKey of (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one?
The InChIKey is CNFYNNHOMWVPNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3NOS/c1-3-13-14-8-5-7-11-17(14)25-18(13)15-9-4-6-10-16(15)20(2,19(25)26)12-27-21(22,23)24/h4-11H,3,12H2,1-2H3/t20-/m0/s1.
What are the key properties of (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one?
(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one has a molecular weight of 389.44 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 166447926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).