[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

C22H23FN2O4 — CID 2378773

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H23FN2O4/c1-14(2)20(24-21(27)16-7-9-17(23)10-8-16)22(28)29-13-19(26)25-12-11-15-5-3-4-6-18(15)25/h3-10,14,20H,11-13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyNDQXAPOZLUDCFG-FQEVSTJZSA-N
MW398.43 g/mol
LogP2.71
Rot. Bonds6

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 2378773) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID2378773
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H23FN2O4/c1-14(2)20(24-21(27)16-7-9-17(23)10-8-16)22(28)29-13-19(26)25-12-11-15-5-3-4-6-18(15)25/h3-10,14,20H,11-13H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyNDQXAPOZLUDCFG-FQEVSTJZSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892928
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4785369
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7873552
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2715336
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491965
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2448561
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4022596
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
N-(2,3-dihydroindole-1-carbothioyl)-4-fluorobenzamide
CID 932733

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate (CID 2378773) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is NDQXAPOZLUDCFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-14(2)20(24-21(27)16-7-9-17(23)10-8-16)22(28)29-13-19(26)25-12-11-15-5-3-4-6-18(15)25/h3-10,14,20H,11-13H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 398.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2378773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).