tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate

C18H19F3N2O2 — CID 58433070

IUPACtert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C1=NC=C(C(F)(F)F)C1
InChIInChI=1S/C18H19F3N2O2/c1-17(2,3)25-16(24)23-14-7-5-4-6-11(14)8-15(23)13-9-12(10-22-13)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3
InChIKeyVONAIOYUAOVQPS-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.64
Rot. Bonds1

About tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 58433070) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID58433070
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C1=NC=C(C(F)(F)F)C1
InChIInChI=1S/C18H19F3N2O2/c1-17(2,3)25-16(24)23-14-7-5-4-6-11(14)8-15(23)13-9-12(10-22-13)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3
InChIKeyVONAIOYUAOVQPS-UHFFFAOYSA-N
XLogP4.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 2-(fluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141019688
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214621
2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
CID 43217740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate (CID 58433070) is tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1C1=NC=C(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is VONAIOYUAOVQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-17(2,3)25-16(24)23-14-7-5-4-6-11(14)8-15(23)13-9-12(10-22-13)18(19,20)21/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(trifluoromethyl)-3H-pyrrol-2-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58433070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).