(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C23H19ClN2O5S — CID 55498688

IUPAC(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESNC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C23H19ClN2O5S/c24-18-11-10-17(23(28)31-21(22(25)27)16-7-2-1-3-8-16)14-20(18)32(29,30)26-13-12-15-6-4-5-9-19(15)26/h1-11,14,21H,12-13H2,(H2,25,27)
InChIKeyKMWFRKBOMIGEOH-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.47
Rot. Bonds6

About (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 55498688) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID55498688
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESNC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C23H19ClN2O5S/c24-18-11-10-17(23(28)31-21(22(25)27)16-7-2-1-3-8-16)14-20(18)32(29,30)26-13-12-15-6-4-5-9-19(15)26/h1-11,14,21H,12-13H2,(H2,25,27)
InChIKeyKMWFRKBOMIGEOH-UHFFFAOYSA-N
XLogP3.47
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691627
propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2410495

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 55498688) is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is KMWFRKBOMIGEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c24-18-11-10-17(23(28)31-21(22(25)27)16-7-2-1-3-8-16)14-20(18)32(29,30)26-13-12-15-6-4-5-9-19(15)26/h1-11,14,21H,12-13H2,(H2,25,27).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 470.93 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).