2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid

C22H23FN2O5S — CID 23627406

IUPAC2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23FN2O5S/c1-15-19(13-22(26)27)20-12-17(23)4-7-21(20)25(15)14-16-2-5-18(6-3-16)31(28,29)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyVGFQYOOEFMOQMH-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.79
Rot. Bonds6

About 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid (PubChem CID 23627406) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid
PubChem CID23627406
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H23FN2O5S/c1-15-19(13-22(26)27)20-12-17(23)4-7-21(20)25(15)14-16-2-5-18(6-3-16)31(28,29)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,26,27)
InChIKeyVGFQYOOEFMOQMH-UHFFFAOYSA-N
XLogP2.79
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid (CID 23627406) is 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
The InChIKey is VGFQYOOEFMOQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-15-19(13-22(26)27)20-12-17(23)4-7-21(20)25(15)14-16-2-5-18(6-3-16)31(28,29)24-8-10-30-11-9-24/h2-7,12H,8-11,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 23627406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).