tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

C26H31ClN2O5S — CID 155559371

IUPACtert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIInChI=1S/C26H31ClN2O5S/c1-15-12-21(27)20-14-23(29(7)22(20)13-15)24(30)28-16(2)18-8-10-19(11-9-18)35(32,33)17(3)25(31)34-26(4,5)6/h8-14,16-17H,1-7H3,(H,28,30)/t16-,17?/m1/s1
InChIKeyHXZCHUQCEAZUTJ-TZHYSIJRSA-N
MW519.06 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate

tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (PubChem CID 155559371) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
PubChem CID155559371
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Nametert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
SMILESCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1
InChIInChI=1S/C26H31ClN2O5S/c1-15-12-21(27)20-14-23(29(7)22(20)13-15)24(30)28-16(2)18-8-10-19(11-9-18)35(32,33)17(3)25(31)34-26(4,5)6/h8-14,16-17H,1-7H3,(H,28,30)/t16-,17?/m1/s1
InChIKeyHXZCHUQCEAZUTJ-TZHYSIJRSA-N
XLogP5.14
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate
CID 142427689
2-methylpropyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427827
2-acetyloxyethyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427830
2-[4-[1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]propanoic acid
CID 178002808
[2-[[2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetyl]oxymethyl]-3-hydroxypropyl] 2,2-dimethylpropanoate
CID 142427710
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
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667
2-[4-[1-[(4-chloro-6-ethynyl-1-methylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 142427677
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155560173
tert-butyl 2-(3,4-dichlorophenyl)sulfonylpropanoate
CID 66337022
1,6-dimethyl-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]indole-2-carboxamide
CID 177140188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The IUPAC name of tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate (CID 155559371) is tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)C(=O)OC(C)(C)C)cc3)n(C)c2c1.
What is the InChIKey of tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
The InChIKey is HXZCHUQCEAZUTJ-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-15-12-21(27)20-14-23(29(7)22(20)13-15)24(30)28-16(2)18-8-10-19(11-9-18)35(32,33)17(3)25(31)34-26(4,5)6/h8-14,16-17H,1-7H3,(H,28,30)/t16-,17?/m1/s1.
What are the key properties of tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate?
tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate has a molecular weight of 519.06 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 155559371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).