3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

C15H15F4N3O3 — CID 172894794

IUPAC3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1c[nH]c2ccccc12)C1(F)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14FN3O.C2HF3O2/c14-13(7-15-8-13)12(18)17-6-9-5-16-11-4-2-1-3-10(9)11;3-2(4,5)1(6)7/h1-5,15-16H,6-8H2,(H,17,18);(H,6,7)
InChIKeyMOZDBJUIPMGHLS-UHFFFAOYSA-N
MW361.30 g/mol
LogP1.73
Rot. Bonds3

About 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid

3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172894794) has the molecular formula C15H15F4N3O3 and a molecular weight of 361.30 g/mol. Its IUPAC name is 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172894794
Molecular FormulaC15H15F4N3O3
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Name3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1c[nH]c2ccccc12)C1(F)CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H14FN3O.C2HF3O2/c14-13(7-15-8-13)12(18)17-6-9-5-16-11-4-2-1-3-10(9)11;3-2(4,5)1(6)7/h1-5,15-16H,6-8H2,(H,17,18);(H,6,7)
InChIKeyMOZDBJUIPMGHLS-UHFFFAOYSA-N
XLogP1.73
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-N-(1H-indol-3-ylmethyl)cyclopropane-1-carboxamide
CID 110605839
2-(1H-indol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 20969118
(15R,16S)-16-(1H-indol-3-ylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 10454923
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
1-(1H-indol-3-yl)-3-methoxypropan-2-amine;2,2,2-trifluoroacetic acid
CID 139431923
2-(2-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 110673257
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962
N-(1H-indol-3-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 110357464
N-(1H-indol-3-ylmethyl)benzenecarbothioamide
CID 58171206
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-(1H-indol-3-yl)acetamide
CID 43594469

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 172894794) is 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1c[nH]c2ccccc12)C1(F)CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MOZDBJUIPMGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O.C2HF3O2/c14-13(7-15-8-13)12(18)17-6-9-5-16-11-4-2-1-3-10(9)11;3-2(4,5)1(6)7/h1-5,15-16H,6-8H2,(H,17,18);(H,6,7).
What are the key properties of 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid?
3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 361.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1H-indol-3-ylmethyl)azetidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).