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

C24H21FN2O4S — CID 18926545

IUPAC3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H21FN2O4S/c25-19-8-6-17(7-9-19)14-18-16-27(13-12-24(28)29)23-11-10-20(15-22(18)23)26-32(30,31)21-4-2-1-3-5-21/h1-11,15-16,26H,12-14H2,(H,28,29)
InChIKeyCRKZSWJQTBJEPC-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.65
Rot. Bonds8

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

3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid (PubChem CID 18926545) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid
PubChem CID18926545
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H21FN2O4S/c25-19-8-6-17(7-9-19)14-18-16-27(13-12-24(28)29)23-11-10-20(15-22(18)23)26-32(30,31)21-4-2-1-3-5-21/h1-11,15-16,26H,12-14H2,(H,28,29)
InChIKeyCRKZSWJQTBJEPC-UHFFFAOYSA-N
XLogP4.65
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid (CID 18926545) is 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid is O=C(O)CCn1cc(Cc2ccc(F)cc2)c2cc(NS(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid?
The InChIKey is CRKZSWJQTBJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c25-19-8-6-17(7-9-19)14-18-16-27(13-12-24(28)29)23-11-10-20(15-22(18)23)26-32(30,31)21-4-2-1-3-5-21/h1-11,15-16,26H,12-14H2,(H,28,29).
What are the key properties of 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid?
3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 18926545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).