ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate

C18H25N3O4 — CID 92881378

IUPACethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C(=O)N1CCc2ccccc21)C(C)C
InChIInChI=1S/C18H25N3O4/c1-4-25-15(22)11-19-18(24)20-16(12(2)3)17(23)21-10-9-13-7-5-6-8-14(13)21/h5-8,12,16H,4,9-11H2,1-3H3,(H2,19,20,24)/t16-/m0/s1
InChIKeyKZPWKGKXNXEFHO-INIZCTEOSA-N
MW347.42 g/mol
LogP1.46
Rot. Bonds6

About ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate

ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 92881378) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate
PubChem CID92881378
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)N[C@H](C(=O)N1CCc2ccccc21)C(C)C
InChIInChI=1S/C18H25N3O4/c1-4-25-15(22)11-19-18(24)20-16(12(2)3)17(23)21-10-9-13-7-5-6-8-14(13)21/h5-8,12,16H,4,9-11H2,1-3H3,(H2,19,20,24)/t16-/m0/s1
InChIKeyKZPWKGKXNXEFHO-INIZCTEOSA-N
XLogP1.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamoylamino]acetate
CID 92881497
1-[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-methylbutyl)urea
CID 46383410
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137
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
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-ethylurea
CID 46383476
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110348968
1-cyclohexyl-3-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 92881427
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(4-methylphenoxy)acetamide
CID 110348963
1-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 92881400
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617072
methyl 2-[[1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-4-methylbenzoate
CID 46383418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 92881378) is ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate is CCOC(=O)CNC(=O)N[C@H](C(=O)N1CCc2ccccc21)C(C)C.
What is the InChIKey of ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The InChIKey is KZPWKGKXNXEFHO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-25-15(22)11-19-18(24)20-16(12(2)3)17(23)21-10-9-13-7-5-6-8-14(13)21/h5-8,12,16H,4,9-11H2,1-3H3,(H2,19,20,24)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate?
ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 347.42 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 92881378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).