2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid

C23H22F2N2O4S — CID 130433735

IUPAC2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CN3S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H22F2N2O4S/c1-13-23(20-9-16(25)4-7-21(20)26(13)12-22(28)29)19-10-17-8-14(19)11-27(17)32(30,31)18-5-2-15(24)3-6-18/h2-7,9,14,17,19H,8,10-12H2,1H3,(H,28,29)
InChIKeyKPAJNDLJCKQQPC-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.88
Rot. Bonds5

About 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid

2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid (PubChem CID 130433735) has the molecular formula C23H22F2N2O4S and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid
PubChem CID130433735
Molecular FormulaC23H22F2N2O4S
Molecular Weight460.50 g/mol
Exact Mass460.13
IUPAC Name2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CC3CC2CN3S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H22F2N2O4S/c1-13-23(20-9-16(25)4-7-21(20)26(13)12-22(28)29)19-10-17-8-14(19)11-27(17)32(30,31)18-5-2-15(24)3-6-18/h2-7,9,14,17,19H,8,10-12H2,1H3,(H,28,29)
InChIKeyKPAJNDLJCKQQPC-UHFFFAOYSA-N
XLogP3.88
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid (CID 130433735) is 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid is Cc1c(C2CC3CC2CN3S(=O)(=O)c2ccc(F)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid?
The InChIKey is KPAJNDLJCKQQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4S/c1-13-23(20-9-16(25)4-7-21(20)26(13)12-22(28)29)19-10-17-8-14(19)11-27(17)32(30,31)18-5-2-15(24)3-6-18/h2-7,9,14,17,19H,8,10-12H2,1H3,(H,28,29).
What are the key properties of 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid?
2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid has a molecular weight of 460.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130433735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).