2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C25H27ClN2O7S — CID 142427830

IUPAC2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C25H27ClN2O7S/c1-15-11-21(26)20-13-23(28(4)22(20)12-15)25(31)27-16(2)18-5-7-19(8-6-18)36(32,33)14-24(30)35-10-9-34-17(3)29/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeyGRWPFHWDFNZJSU-MRXNPFEDSA-N
MW535.02 g/mol
LogP3.51
Rot. Bonds9

About 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate

2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427830) has the molecular formula C25H27ClN2O7S and a molecular weight of 535.02 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427830
Molecular FormulaC25H27ClN2O7S
Molecular Weight535.02 g/mol
Exact Mass534.12
IUPAC Name2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIInChI=1S/C25H27ClN2O7S/c1-15-11-21(26)20-13-23(28(4)22(20)12-15)25(31)27-16(2)18-5-7-19(8-6-18)36(32,33)14-24(30)35-10-9-34-17(3)29/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,27,31)/t16-/m1/s1
InChIKeyGRWPFHWDFNZJSU-MRXNPFEDSA-N
XLogP3.51
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427827
2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid;methane;2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 163948387
[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
CID 142427710
ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 155559371
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427677
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
propan-2-yl 2-[4-[(1R)-1-[[4-chloro-1-methyl-6-(4-methylpiperazin-1-yl)indole-2-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonylacetate
CID 155564152
ethyl 2-[4-[[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]methyl]phenyl]propanoate;methanol
CID 178002822

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427830) is 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is CC(=O)OCCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1.
What is the InChIKey of 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is GRWPFHWDFNZJSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27ClN2O7S/c1-15-11-21(26)20-13-23(28(4)22(20)12-15)25(31)27-16(2)18-5-7-19(8-6-18)36(32,33)14-24(30)35-10-9-34-17(3)29/h5-8,11-13,16H,9-10,14H2,1-4H3,(H,27,31)/t16-/m1/s1.
What are the key properties of 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 535.02 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).