[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C21H21FN2O4S — CID 7892928

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21FN2O4S/c1-14(29-13-19(25)23-17-8-6-16(22)7-9-17)21(27)28-12-20(26)24-11-10-15-4-2-3-5-18(15)24/h2-9,14H,10-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyNJGZZSFTCHCYLB-CQSZACIVSA-N
MW416.47 g/mol
LogP3.02
Rot. Bonds7

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7892928) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7892928
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESC[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H21FN2O4S/c1-14(29-13-19(25)23-17-8-6-16(22)7-9-17)21(27)28-12-20(26)24-11-10-15-4-2-3-5-18(15)24/h2-9,14H,10-13H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyNJGZZSFTCHCYLB-CQSZACIVSA-N
XLogP3.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 2378773
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719141
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719140
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)butanoate
CID 60541629
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312569
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 18777286
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 7892928) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)N1CCc2ccccc21.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is NJGZZSFTCHCYLB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-14(29-13-19(25)23-17-8-6-16(22)7-9-17)21(27)28-12-20(26)24-11-10-15-4-2-3-5-18(15)24/h2-9,14H,10-13H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 416.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7892928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).