tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate

C20H18F3NO3 — CID 164672807

IUPACtert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C20H18F3NO3/c1-19(2,3)27-18(26)24-15-10-5-4-9-14(15)16(17(24)25)12-7-6-8-13(11-12)20(21,22)23/h4-11,16H,1-3H3
InChIKeyBONBVSLVACADCI-UHFFFAOYSA-N
MW377.36 g/mol
LogP5.12
Rot. Bonds1

About tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate

tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate (PubChem CID 164672807) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
PubChem CID164672807
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nametert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C20H18F3NO3/c1-19(2,3)27-18(26)24-15-10-5-4-9-14(15)16(17(24)25)12-7-6-8-13(11-12)20(21,22)23/h4-11,16H,1-3H3
InChIKeyBONBVSLVACADCI-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate 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 tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate (CID 164672807) is tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate?
The InChIKey is BONBVSLVACADCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-19(2,3)27-18(26)24-15-10-5-4-9-14(15)16(17(24)25)12-7-6-8-13(11-12)20(21,22)23/h4-11,16H,1-3H3.
What are the key properties of tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate?
tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate is sourced from PubChem (CID 164672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).