tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate

C20H20FNO3 — CID 71661820

IUPACtert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(F)ccc2CC1C(=O)c1ccccc1
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-16-12-15(21)10-9-14(16)11-17(22)18(23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3
InChIKeyKCLHPABSRMFPIX-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate

tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate (PubChem CID 71661820) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
PubChem CID71661820
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(F)ccc2CC1C(=O)c1ccccc1
InChIInChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-16-12-15(21)10-9-14(16)11-17(22)18(23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3
InChIKeyKCLHPABSRMFPIX-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl 2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 122199003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate (CID 71661820) is tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2cc(F)ccc2CC1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate?
The InChIKey is KCLHPABSRMFPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-20(2,3)25-19(24)22-16-12-15(21)10-9-14(16)11-17(22)18(23)13-7-5-4-6-8-13/h4-10,12,17H,11H2,1-3H3.
What are the key properties of tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 71661820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).