2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid

C22H23FN2O4S — CID 130433688

IUPAC2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1
InChIInChI=1S/C22H23FN2O4S/c1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyGCBUGJKTYKIUSE-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.71
Rot. Bonds6

About 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid (PubChem CID 130433688) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
PubChem CID130433688
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1
InChIInChI=1S/C22H23FN2O4S/c1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyGCBUGJKTYKIUSE-UHFFFAOYSA-N
XLogP3.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.71
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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Related Compounds

2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
2-[5-fluoro-3-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-5-yl]-2-methylindol-1-yl]acetic acid
CID 130433735
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
methyl 2-[3-[4-[ethylsulfonyl(methyl)amino]cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 130440196
2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
CID 145030288
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
CID 130433721

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid (CID 130433688) is 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid is Cc1ccc(S(=O)(=O)NC2CC(c3c(C)n(CC(=O)O)c4ccc(F)cc34)C2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid?
The InChIKey is GCBUGJKTYKIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-13-3-6-18(7-4-13)30(28,29)24-17-9-15(10-17)22-14(2)25(12-21(26)27)20-8-5-16(23)11-19(20)22/h3-8,11,15,17,24H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid is sourced from PubChem (CID 130433688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).