[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C25H23ClN2O5S — CID 4855677

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1C
InChIInChI=1S/C25H23ClN2O5S/c1-16-6-5-8-21(17(16)2)27-24(29)15-33-25(30)19-10-11-20(26)23(14-19)34(31,32)28-13-12-18-7-3-4-9-22(18)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyNPAWPBSRIBUASS-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.50
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 4855677) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID4855677
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1C
InChIInChI=1S/C25H23ClN2O5S/c1-16-6-5-8-21(17(16)2)27-24(29)15-33-25(30)19-10-11-20(26)23(14-19)34(31,32)28-13-12-18-7-3-4-9-22(18)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyNPAWPBSRIBUASS-UHFFFAOYSA-N
XLogP4.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24530655
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23821134
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23986899
[2-(furan-2-carbonylamino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 24557600
(5-methyl-1,2-oxazol-3-yl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 28575579
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzoate
CID 3942504
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23906595
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propoxyphenyl)benzamide
CID 26898070
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 4855677) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is NPAWPBSRIBUASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-16-6-5-8-21(17(16)2)27-24(29)15-33-25(30)19-10-11-20(26)23(14-19)34(31,32)28-13-12-18-7-3-4-9-22(18)28/h3-11,14H,12-13,15H2,1-2H3,(H,27,29).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 498.99 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4855677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).