benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate

C24H20F3N3O2 — CID 164935328

IUPACbenzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC1N1NC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)23(19-12-5-2-6-13-19)28-30(23)21-15-18-11-7-8-14-20(18)29(21)22(31)32-16-17-9-3-1-4-10-17/h1-14,21,28H,15-16H2
InChIKeyMBFXYYNLIDBPBD-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.95
Rot. Bonds4

About benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 164935328) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID164935328
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Namebenzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2CC1N1NC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)23(19-12-5-2-6-13-19)28-30(23)21-15-18-11-7-8-14-20(18)29(21)22(31)32-16-17-9-3-1-4-10-17/h1-14,21,28H,15-16H2
InChIKeyMBFXYYNLIDBPBD-UHFFFAOYSA-N
XLogP4.95
TPSA54.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
1-cyclopentyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405332
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl spiro[3H-indole-2,3'-azetidine]-1-carboxylate
CID 170628686
benzyl (2R)-2-[(2-amino-3-carbamoylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 124563083
benzyl 2-[cyano(trimethylsilyloxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 71064221
2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
CID 43217740
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate (CID 164935328) is benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate is O=C(OCc1ccccc1)N1c2ccccc2CC1N1NC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is MBFXYYNLIDBPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)23(19-12-5-2-6-13-19)28-30(23)21-15-18-11-7-8-14-20(18)29(21)22(31)32-16-17-9-3-1-4-10-17/h1-14,21,28H,15-16H2.
What are the key properties of benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate?
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 164935328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).