tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate

C25H23FN2O4S — CID 146545829

IUPACtert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccc(S(=O)(=O)Nc3cc(-c4ccccc4)ccc3F)c21
InChIInChI=1S/C25H23FN2O4S/c1-25(2,3)32-24(29)28-15-14-18-10-7-11-22(23(18)28)33(30,31)27-21-16-19(12-13-20(21)26)17-8-5-4-6-9-17/h4-16,27H,1-3H3
InChIKeyPTPBGKYKOWMAGN-UHFFFAOYSA-N
MW466.53 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate

tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate (PubChem CID 146545829) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate
PubChem CID146545829
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Nametert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2cccc(S(=O)(=O)Nc3cc(-c4ccccc4)ccc3F)c21
InChIInChI=1S/C25H23FN2O4S/c1-25(2,3)32-24(29)28-15-14-18-10-7-11-22(23(18)28)33(30,31)27-21-16-19(12-13-20(21)26)17-8-5-4-6-9-17/h4-16,27H,1-3H3
InChIKeyPTPBGKYKOWMAGN-UHFFFAOYSA-N
XLogP6.03
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate (CID 146545829) is tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2cccc(S(=O)(=O)Nc3cc(-c4ccccc4)ccc3F)c21.
What is the InChIKey of tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate?
The InChIKey is PTPBGKYKOWMAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-25(2,3)32-24(29)28-15-14-18-10-7-11-22(23(18)28)33(30,31)27-21-16-19(12-13-20(21)26)17-8-5-4-6-9-17/h4-16,27H,1-3H3.
What are the key properties of tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate?
tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate has a molecular weight of 466.53 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-fluoro-5-phenylphenyl)sulfamoyl]indole-1-carboxylate is sourced from PubChem (CID 146545829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).