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

C23H24F2N2O4S — CID 130422471

IUPAC2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H24F2N2O4S/c1-14-23(20-12-17(25)6-11-21(20)27(14)13-22(28)29)15-2-7-18(8-3-15)26-32(30,31)19-9-4-16(24)5-10-19/h4-6,9-12,15,18,26H,2-3,7-8,13H2,1H3,(H,28,29)
InChIKeyJTSSCOFFWPRUKP-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.32
Rot. Bonds6

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

2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid (PubChem CID 130422471) has the molecular formula C23H24F2N2O4S and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
PubChem CID130422471
Molecular FormulaC23H24F2N2O4S
Molecular Weight462.52 g/mol
Exact Mass462.14
IUPAC Name2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H24F2N2O4S/c1-14-23(20-12-17(25)6-11-21(20)27(14)13-22(28)29)15-2-7-18(8-3-15)26-32(30,31)19-9-4-16(24)5-10-19/h4-6,9-12,15,18,26H,2-3,7-8,13H2,1H3,(H,28,29)
InChIKeyJTSSCOFFWPRUKP-UHFFFAOYSA-N
XLogP4.32
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.32
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-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid (CID 130422471) is 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid is Cc1c(C2CCC(NS(=O)(=O)c3ccc(F)cc3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid?
The InChIKey is JTSSCOFFWPRUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O4S/c1-14-23(20-12-17(25)6-11-21(20)27(14)13-22(28)29)15-2-7-18(8-3-15)26-32(30,31)19-9-4-16(24)5-10-19/h4-6,9-12,15,18,26H,2-3,7-8,13H2,1H3,(H,28,29).
What are the key properties of 2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.32, 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-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130422471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).