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

C22H21ClF2N2O4S — CID 130422430

IUPAC2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H21ClF2N2O4S/c1-13-22(17-10-15(24)2-4-19(17)27(13)12-21(28)29)14-6-8-26(9-7-14)32(30,31)20-5-3-16(25)11-18(20)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,28,29)
InChIKeyLORNAYGPWPHPIV-UHFFFAOYSA-N
MW482.94 g/mol
LogP4.53
Rot. Bonds5

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

2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 130422430) has the molecular formula C22H21ClF2N2O4S and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID130422430
Molecular FormulaC22H21ClF2N2O4S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H21ClF2N2O4S/c1-13-22(17-10-15(24)2-4-19(17)27(13)12-21(28)29)14-6-8-26(9-7-14)32(30,31)20-5-3-16(25)11-18(20)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,28,29)
InChIKeyLORNAYGPWPHPIV-UHFFFAOYSA-N
XLogP4.53
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.53
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-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 130422430) is 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is LORNAYGPWPHPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4S/c1-13-22(17-10-15(24)2-4-19(17)27(13)12-21(28)29)14-6-8-26(9-7-14)32(30,31)20-5-3-16(25)11-18(20)23/h2-5,10-11,14H,6-9,12H2,1H3,(H,28,29).
What are the key properties of 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 130422430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).