tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate

C23H23FN4O5S — CID 71060416

IUPACtert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(Nc3cccc(NS(C)(=O)=O)c3)o2)cc2cc(F)ccc21
InChIInChI=1S/C23H23FN4O5S/c1-23(2,3)33-22(29)28-18-9-8-15(24)10-14(18)11-19(28)20-13-25-21(32-20)26-16-6-5-7-17(12-16)27-34(4,30)31/h5-13,27H,1-4H3,(H,25,26)
InChIKeyHVFHYXJLDQXUNB-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate

tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate (PubChem CID 71060416) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate
PubChem CID71060416
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Nametert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cnc(Nc3cccc(NS(C)(=O)=O)c3)o2)cc2cc(F)ccc21
InChIInChI=1S/C23H23FN4O5S/c1-23(2,3)33-22(29)28-18-9-8-15(24)10-14(18)11-19(28)20-13-25-21(32-20)26-16-6-5-7-17(12-16)27-34(4,30)31/h5-13,27H,1-4H3,(H,25,26)
InChIKeyHVFHYXJLDQXUNB-UHFFFAOYSA-N
XLogP5.33
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Methyl-6-(5-phenyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510918
1-Methyl-6-(5-o-tolyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510919
1-Methyl-6-(5-m-tolyl-oxazol-2-ylamino)-1H-indole-3-carbonitrile
CID 510920
6-[5-(2-Aminomethyl-phenyl)-oxazol-2-ylamino]-1-methyl-1H-indole-3-carbonitrile
CID 510923
6-[5-(3-Aminomethyl-phenyl)-oxazol-2-ylamino]-1-methyl-1H-indole-3-carbonitrile
CID 510924
6-[5-(4-Aminomethyl-phenyl)-oxazol-2-ylamino]-1-methyl-1H-indole-3-carbonitrile
CID 510925
N-{3-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-benzamide
CID 510927
N-{4-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-acetamide
CID 510929
N-{4-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-2,2-dimethyl-propionamide
CID 510930
{3-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-carbamic acid 2-cyano-ethyl ester
CID 510933
{2-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-carbamic acid 2-cyano-ethyl ester
CID 510934
{3-[2-(3-Cyano-1-methyl-1H-indol-6-ylamino)-oxazol-5-yl]-benzyl}-carbamic acid 2-dimethylamino-ethyl ester
CID 510935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate (CID 71060416) is tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cnc(Nc3cccc(NS(C)(=O)=O)c3)o2)cc2cc(F)ccc21.
What is the InChIKey of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate?
The InChIKey is HVFHYXJLDQXUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-23(2,3)33-22(29)28-18-9-8-15(24)10-14(18)11-19(28)20-13-25-21(32-20)26-16-6-5-7-17(12-16)27-34(4,30)31/h5-13,27H,1-4H3,(H,25,26).
What are the key properties of tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate?
tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[2-[3-(methanesulfonamido)anilino]-1,3-oxazol-5-yl]indole-1-carboxylate is sourced from PubChem (CID 71060416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).