(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H22ClNO6S — CID 2477303

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H22ClNO6S/c1-16(28)18-8-10-23(32-2)20(13-18)15-33-25(29)19-7-9-21(26)24(14-19)34(30,31)27-12-11-17-5-3-4-6-22(17)27/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyXUOOGTGLLOSSFZ-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.66
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 2477303) has the molecular formula C25H22ClNO6S and a molecular weight of 499.97 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID2477303
Molecular FormulaC25H22ClNO6S
Molecular Weight499.97 g/mol
Exact Mass499.09
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C25H22ClNO6S/c1-16(28)18-8-10-23(32-2)20(13-18)15-33-25(29)19-7-9-21(26)24(14-19)34(30,31)27-12-11-17-5-3-4-6-22(17)27/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyXUOOGTGLLOSSFZ-UHFFFAOYSA-N
XLogP4.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 28575579
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55459039
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
naphthalen-2-yl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4599470
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 2477303) is (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is XUOOGTGLLOSSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6S/c1-16(28)18-8-10-23(32-2)20(13-18)15-33-25(29)19-7-9-21(26)24(14-19)34(30,31)27-12-11-17-5-3-4-6-22(17)27/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 499.97 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).