2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H17F3N4O2 — CID 111097787

IUPAC2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC(=O)N1CCc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-14-7-5-13(6-8-14)24-17(22)23-11-16(26)25-10-9-12-3-1-2-4-15(12)25/h1-8H,9-11H2,(H3,22,23,24)
InChIKeyDYDWGZKACRCFPL-UHFFFAOYSA-N
MW378.35 g/mol
LogP2.90
Rot. Bonds4

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111097787) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111097787
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CC(=O)N1CCc2ccccc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F3N4O2/c19-18(20,21)27-14-7-5-13(6-8-14)24-17(22)23-11-16(26)25-10-9-12-3-1-2-4-15(12)25/h1-8H,9-11H2,(H3,22,23,24)
InChIKeyDYDWGZKACRCFPL-UHFFFAOYSA-N
XLogP2.90
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 111097765
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111079064
(2R)-2-(2,3-dihydroindol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7998746
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090959
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111097758
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111097787) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CC(=O)N1CCc2ccccc21)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is DYDWGZKACRCFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c19-18(20,21)27-14-7-5-13(6-8-14)24-17(22)23-11-16(26)25-10-9-12-3-1-2-4-15(12)25/h1-8H,9-11H2,(H3,22,23,24).
What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 378.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111097787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).