2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid

C25H29FN2O4S — CID 145030288

IUPAC2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(S(=O)c3ccc(OC(C)C)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H29FN2O4S/c1-16(2)32-20-5-7-21(8-6-20)33(31)27-12-10-18(11-13-27)25-17(3)28(15-24(29)30)23-9-4-19(26)14-22(23)25/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,29,30)
InChIKeyJBSFEYFWODRYBW-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.86
Rot. Bonds7

About 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid (PubChem CID 145030288) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
PubChem CID145030288
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid
SMILESCc1c(C2CCN(S(=O)c3ccc(OC(C)C)cc3)CC2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C25H29FN2O4S/c1-16(2)32-20-5-7-21(8-6-20)33(31)27-12-10-18(11-13-27)25-17(3)28(15-24(29)30)23-9-4-19(26)14-22(23)25/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,29,30)
InChIKeyJBSFEYFWODRYBW-UHFFFAOYSA-N
XLogP4.86
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.86
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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Related Compounds

2-[5-fluoro-2-methyl-3-[1-(4-methylbenzoyl)piperidin-4-yl]indol-1-yl]acetic acid
CID 130433701
2-[3-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 130433726
2-[5-fluoro-3-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid
CID 130433697
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-2-methyl-3-[1-[4-(trifluoromethyl)phenyl]sulfanylpiperidin-4-yl]indol-1-yl]acetic acid
CID 146667423
2-[5-fluoro-3-[3-[(4-fluorophenyl)sulfanylamino]cyclobutyl]-2-methylindol-1-yl]acetic acid
CID 145030258
2-[5-fluoro-2-methyl-3-[4-(pyridine-2-carbonylamino)cyclohexyl]indol-1-yl]acetic acid
CID 130422447
methyl 2-[5-fluoro-2-methyl-3-(4-propylcyclohexyl)indol-1-yl]acetate
CID 130433721
2-[5-fluoro-2-methyl-3-[3-[(4-methylphenyl)sulfonylamino]cyclobutyl]indol-1-yl]acetic acid
CID 130433688
methyl 2-[5-fluoro-2-methyl-3-[4-[methyl(propanoyl)amino]cyclohexyl]indol-1-yl]acetate
CID 130440217
2-(3-cyclohexyl-6-isocyano-2-methylindol-1-yl)acetic acid
CID 58923421
2-[5-fluoro-3-[1-(2-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-3-[4-[hydroxy(quinolin-2-yl)methyl]cyclohexyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]indol-1-yl]acetic acid
CID 157161259

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid (CID 145030288) is 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid is Cc1c(C2CCN(S(=O)c3ccc(OC(C)C)cc3)CC2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid?
The InChIKey is JBSFEYFWODRYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c1-16(2)32-20-5-7-21(8-6-20)33(31)27-12-10-18(11-13-27)25-17(3)28(15-24(29)30)23-9-4-19(26)14-22(23)25/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid has a molecular weight of 472.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[1-(4-propan-2-yloxyphenyl)sulfinylpiperidin-4-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 145030288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).