(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one

C21H18F3NO — CID 162417079

IUPAC(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one
SMILESCc1ccc2c(c1)[C@](C)(CC(F)(F)F)C(=O)n1c-2c(C)c2ccccc21
InChIInChI=1S/C21H18F3NO/c1-12-8-9-15-16(10-12)20(3,11-21(22,23)24)19(26)25-17-7-5-4-6-14(17)13(2)18(15)25/h4-10H,11H2,1-3H3/t20-/m0/s1
InChIKeyJXJQQDZENQKLPQ-FQEVSTJZSA-N
MW357.38 g/mol
LogP5.79
Rot. Bonds1

About (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one

(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one (PubChem CID 162417079) has the molecular formula C21H18F3NO and a molecular weight of 357.38 g/mol. Its IUPAC name is (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one.

Molecular Properties

Compound Name(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one
PubChem CID162417079
Molecular FormulaC21H18F3NO
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one
SMILESCc1ccc2c(c1)[C@](C)(CC(F)(F)F)C(=O)n1c-2c(C)c2ccccc21
InChIInChI=1S/C21H18F3NO/c1-12-8-9-15-16(10-12)20(3,11-21(22,23)24)19(26)25-17-7-5-4-6-14(17)13(2)18(15)25/h4-10H,11H2,1-3H3/t20-/m0/s1
InChIKeyJXJQQDZENQKLPQ-FQEVSTJZSA-N
XLogP5.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one?
The IUPAC name of (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one (CID 162417079) is (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one.
What is the SMILES notation for (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one?
The canonical SMILES for (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one is Cc1ccc2c(c1)[C@](C)(CC(F)(F)F)C(=O)n1c-2c(C)c2ccccc21.
What is the InChIKey of (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one?
The InChIKey is JXJQQDZENQKLPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3NO/c1-12-8-9-15-16(10-12)20(3,11-21(22,23)24)19(26)25-17-7-5-4-6-14(17)13(2)18(15)25/h4-10H,11H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one?
(5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one has a molecular weight of 357.38 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5,12-trimethyl-5-(2,2,2-trifluoroethyl)indolo[2,1-a]isoquinolin-6-one is sourced from PubChem (CID 162417079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).