2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid

C25H23FN2O4S — CID 23661689

IUPAC2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H23FN2O4S/c26-21-10-12-22(13-11-21)33(31,32)28(16-19-6-2-1-3-7-19)15-14-20-17-27(18-25(29)30)24-9-5-4-8-23(20)24/h1-13,17H,14-16,18H2,(H,29,30)
InChIKeyDZTFJQARHHRPJX-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.30
Rot. Bonds9

About 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid

2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid (PubChem CID 23661689) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
PubChem CID23661689
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C25H23FN2O4S/c26-21-10-12-22(13-11-21)33(31,32)28(16-19-6-2-1-3-7-19)15-14-20-17-27(18-25(29)30)24-9-5-4-8-23(20)24/h1-13,17H,14-16,18H2,(H,29,30)
InChIKeyDZTFJQARHHRPJX-UHFFFAOYSA-N
XLogP4.30
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid (CID 23661689) is 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid is O=C(O)Cn1cc(CCN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid?
The InChIKey is DZTFJQARHHRPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c26-21-10-12-22(13-11-21)33(31,32)28(16-19-6-2-1-3-7-19)15-14-20-17-27(18-25(29)30)24-9-5-4-8-23(20)24/h1-13,17H,14-16,18H2,(H,29,30).
What are the key properties of 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid?
2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid has a molecular weight of 466.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[benzyl-(4-fluorophenyl)sulfonylamino]ethyl]indol-1-yl]acetic acid is sourced from PubChem (CID 23661689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).