butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate

C28H27FN2O5S — CID 30560754

IUPACbutyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H27FN2O5S/c1-2-3-16-36-28(33)21-10-14-23(15-11-21)30-27(32)18-31-17-26(24-6-4-5-7-25(24)31)37(34,35)19-20-8-12-22(29)13-9-20/h4-15,17H,2-3,16,18-19H2,1H3,(H,30,32)
InChIKeyVKEHEJYWONRLLW-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.35
Rot. Bonds10

About butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate

butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (PubChem CID 30560754) has the molecular formula C28H27FN2O5S and a molecular weight of 522.60 g/mol. Its IUPAC name is butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
PubChem CID30560754
Molecular FormulaC28H27FN2O5S
Molecular Weight522.60 g/mol
Exact Mass522.16
IUPAC Namebutyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1
InChIInChI=1S/C28H27FN2O5S/c1-2-3-16-36-28(33)21-10-14-23(15-11-21)30-27(32)18-31-17-26(24-6-4-5-7-25(24)31)37(34,35)19-20-8-12-22(29)13-9-20/h4-15,17H,2-3,16,18-19H2,1H3,(H,30,32)
InChIKeyVKEHEJYWONRLLW-UHFFFAOYSA-N
XLogP5.35
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292492
butyl 4-[[2-[3-(4-methylphenyl)sulfonylindol-1-yl]acetyl]amino]benzoate
CID 16935654
N-(4-ethylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292273
N-(4-butylphenyl)-2-[3-[(3-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560337
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30559584
N-(3-bromophenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560732
N-(1,3-benzodioxol-5-yl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560784
2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 30559600
methyl 4-[[2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate
CID 30559177
2-(3-benzylsulfonylindol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 30558781
N-(2,5-dimethylphenyl)-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292470

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate (CID 30560754) is butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1.
What is the InChIKey of butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
The InChIKey is VKEHEJYWONRLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5S/c1-2-3-16-36-28(33)21-10-14-23(15-11-21)30-27(32)18-31-17-26(24-6-4-5-7-25(24)31)37(34,35)19-20-8-12-22(29)13-9-20/h4-15,17H,2-3,16,18-19H2,1H3,(H,30,32).
What are the key properties of butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate?
butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate has a molecular weight of 522.60 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30560754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).