1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

C21H22F3N3O2 — CID 92881373

IUPAC1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H22F3N3O2/c1-13(2)18(19(28)27-12-11-14-7-3-6-10-17(14)27)26-20(29)25-16-9-5-4-8-15(16)21(22,23)24/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,29)/t18-/m0/s1
InChIKeyMHUFDEMJWCNULI-SFHVURJKSA-N
MW405.42 g/mol
LogP4.44
Rot. Bonds4

About 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 92881373) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID92881373
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H22F3N3O2/c1-13(2)18(19(28)27-12-11-14-7-3-6-10-17(14)27)26-20(29)25-16-9-5-4-8-15(16)21(22,23)24/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,29)/t18-/m0/s1
InChIKeyMHUFDEMJWCNULI-SFHVURJKSA-N
XLogP4.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 110348935
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 92881400
1-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylbutyl)urea
CID 46383410
1-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 46383367
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391
methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
CID 46383418
ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 92881378
1-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2-methylphenyl)urea
CID 92881468
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea
CID 92881417
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46383423
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 92881373) is 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)[C@H](NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is MHUFDEMJWCNULI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13(2)18(19(28)27-12-11-14-7-3-6-10-17(14)27)26-20(29)25-16-9-5-4-8-15(16)21(22,23)24/h3-10,13,18H,11-12H2,1-2H3,(H2,25,26,29)/t18-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 405.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 92881373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).