1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea

C21H25N3O2S — CID 92881417

IUPAC1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c1
InChIInChI=1S/C21H25N3O2S/c1-14(2)19(20(25)24-12-11-15-7-4-5-10-18(15)24)23-21(26)22-16-8-6-9-17(13-16)27-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyIOKRLDATTSQETG-LJQANCHMSA-N
MW383.52 g/mol
LogP4.14
Rot. Bonds5

About 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea

1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 92881417) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID92881417
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c1
InChIInChI=1S/C21H25N3O2S/c1-14(2)19(20(25)24-12-11-15-7-4-5-10-18(15)24)23-21(26)22-16-8-6-9-17(13-16)27-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyIOKRLDATTSQETG-LJQANCHMSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
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-(trifluoromethyl)phenyl]urea
CID 92881373
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-methylsulfanylphenyl)-2-oxoacetamide
CID 108505619
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 92881400
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2,4-dimethoxyphenyl)urea
CID 92881391
1-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylbutyl)urea
CID 46383410
2-(2,3-dihydroindole-1-carbonyl)-N-(3-methylsulfanylphenyl)cyclohexane-1-carboxamide
CID 46421494
methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
CID 46383418
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-(3-fluoro-4-methylphenyl)urea
CID 46383450

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea (CID 92881417) is 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)N[C@@H](C(=O)N2CCc3ccccc32)C(C)C)c1.
What is the InChIKey of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is IOKRLDATTSQETG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14(2)19(20(25)24-12-11-15-7-4-5-10-18(15)24)23-21(26)22-16-8-6-9-17(13-16)27-3/h4-10,13-14,19H,11-12H2,1-3H3,(H2,22,23,26)/t19-/m1/s1.
What are the key properties of 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea?
1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 383.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 92881417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).