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

C24H20F2N2O4S — CID 18926553

IUPAC3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C24H20F2N2O4S/c25-18-3-1-16(2-4-18)13-17-15-28(12-11-24(29)30)23-10-7-20(14-22(17)23)27-33(31,32)21-8-5-19(26)6-9-21/h1-10,14-15,27H,11-13H2,(H,29,30)
InChIKeyMUXVVHHGPZKOAK-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.79
Rot. Bonds8

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

3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid (PubChem CID 18926553) has the molecular formula C24H20F2N2O4S and a molecular weight of 470.50 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid
PubChem CID18926553
Molecular FormulaC24H20F2N2O4S
Molecular Weight470.50 g/mol
Exact Mass470.11
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C24H20F2N2O4S/c25-18-3-1-16(2-4-18)13-17-15-28(12-11-24(29)30)23-10-7-20(14-22(17)23)27-33(31,32)21-8-5-19(26)6-9-21/h1-10,14-15,27H,11-13H2,(H,29,30)
InChIKeyMUXVVHHGPZKOAK-UHFFFAOYSA-N
XLogP4.79
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.79
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-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid (CID 18926553) is 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid?
The InChIKey is MUXVVHHGPZKOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O4S/c25-18-3-1-16(2-4-18)13-17-15-28(12-11-24(29)30)23-10-7-20(14-22(17)23)27-33(31,32)21-8-5-19(26)6-9-21/h1-10,14-15,27H,11-13H2,(H,29,30).
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid?
3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid has a molecular weight of 470.50 g/mol, XLogP of 4.79, 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-fluorophenyl)sulfonylamino]indol-1-yl]propanoic acid is sourced from PubChem (CID 18926553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).