3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid

C25H23FN2O4S — CID 18926517

IUPAC3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1
InChIInChI=1S/C25H23FN2O4S/c1-17-2-9-22(10-3-17)33(31,32)27-21-8-11-24-23(15-21)19(16-28(24)13-12-25(29)30)14-18-4-6-20(26)7-5-18/h2-11,15-16,27H,12-14H2,1H3,(H,29,30)
InChIKeyHOLZDDPAUNSDQY-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.96
Rot. Bonds8

About 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid

3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid (PubChem CID 18926517) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid
PubChem CID18926517
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1
InChIInChI=1S/C25H23FN2O4S/c1-17-2-9-22(10-3-17)33(31,32)27-21-8-11-24-23(15-21)19(16-28(24)13-12-25(29)30)14-18-4-6-20(26)7-5-18/h2-11,15-16,27H,12-14H2,1H3,(H,29,30)
InChIKeyHOLZDDPAUNSDQY-UHFFFAOYSA-N
XLogP4.96
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid (CID 18926517) is 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(Cc2ccc(F)cc2)cn3CCC(=O)O)cc1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid?
The InChIKey is HOLZDDPAUNSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-17-2-9-22(10-3-17)33(31,32)27-21-8-11-24-23(15-21)19(16-28(24)13-12-25(29)30)14-18-4-6-20(26)7-5-18/h2-11,15-16,27H,12-14H2,1H3,(H,29,30).
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid?
3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid has a molecular weight of 466.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]indol-1-yl]propanoic acid is sourced from PubChem (CID 18926517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).