2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid

C24H24F2N2O4S — CID 130440195

IUPAC2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H24F2N2O4S/c1-13-24(20-11-17(26)4-7-22(20)28(13)12-23(29)30)19-9-15-8-14(19)10-21(15)27-33(31,32)18-5-2-16(25)3-6-18/h2-7,11,14-15,19,21,27H,8-10,12H2,1H3,(H,29,30)
InChIKeyXHYWYHGRNGLQTL-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.17
Rot. Bonds6

About 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid (PubChem CID 130440195) has the molecular formula C24H24F2N2O4S and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid
PubChem CID130440195
Molecular FormulaC24H24F2N2O4S
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Name2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C24H24F2N2O4S/c1-13-24(20-11-17(26)4-7-22(20)28(13)12-23(29)30)19-9-15-8-14(19)10-21(15)27-33(31,32)18-5-2-16(25)3-6-18/h2-7,11,14-15,19,21,27H,8-10,12H2,1H3,(H,29,30)
InChIKeyXHYWYHGRNGLQTL-UHFFFAOYSA-N
XLogP4.17
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid (CID 130440195) is 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid is Cc1c(C2CC3CC2CC3NS(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is XHYWYHGRNGLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4S/c1-13-24(20-11-17(26)4-7-22(20)28(13)12-23(29)30)19-9-15-8-14(19)10-21(15)27-33(31,32)18-5-2-16(25)3-6-18/h2-7,11,14-15,19,21,27H,8-10,12H2,1H3,(H,29,30).
What are the key properties of 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 474.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[5-[(4-fluorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130440195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).