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

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Related Compounds

tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl 3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-oxo-3H-indole-1-carboxylate
CID 71739998
tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl (3R,5S)-3-amino-5-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 99943714
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
tert-butyl 2,2-dioxo-4-[3-(trifluoromethyl)phenyl]oxathiazolidine-3-carboxylate
CID 139211221
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl (3S,4S)-3-butyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399044
tert-butyl (3S,4S)-3-nonyl-2-oxo-4-phenyl-6-(trifluoromethyl)-3,4-dihydropyridine-1-carboxylate
CID 122399047
bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 54236082
tert-butyl 9,10-dimethyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 71188473

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).