2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid

C25H27FN2O5S2 — CID 58713187

IUPAC2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid
SMILESCCCN(CCOc1ccc2c(ccn2C(C)C(=O)O)c1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C25H27FN2O5S2/c1-4-10-27(35(31,32)25-16(2)21-15-19(26)5-8-23(21)34-25)12-13-33-20-6-7-22-18(14-20)9-11-28(22)17(3)24(29)30/h5-9,11,14-15,17H,4,10,12-13H2,1-3H3,(H,29,30)
InChIKeyAKFQFGLSEXVQSU-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.43
Rot. Bonds10

About 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid

2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid (PubChem CID 58713187) has the molecular formula C25H27FN2O5S2 and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid
PubChem CID58713187
Molecular FormulaC25H27FN2O5S2
Molecular Weight518.63 g/mol
Exact Mass518.13
IUPAC Name2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid
SMILESCCCN(CCOc1ccc2c(ccn2C(C)C(=O)O)c1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C25H27FN2O5S2/c1-4-10-27(35(31,32)25-16(2)21-15-19(26)5-8-23(21)34-25)12-13-33-20-6-7-22-18(14-20)9-11-28(22)17(3)24(29)30/h5-9,11,14-15,17H,4,10,12-13H2,1-3H3,(H,29,30)
InChIKeyAKFQFGLSEXVQSU-UHFFFAOYSA-N
XLogP5.43
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid (CID 58713187) is 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid is CCCN(CCOc1ccc2c(ccn2C(C)C(=O)O)c1)S(=O)(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid?
The InChIKey is AKFQFGLSEXVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S2/c1-4-10-27(35(31,32)25-16(2)21-15-19(26)5-8-23(21)34-25)12-13-33-20-6-7-22-18(14-20)9-11-28(22)17(3)24(29)30/h5-9,11,14-15,17H,4,10,12-13H2,1-3H3,(H,29,30).
What are the key properties of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid?
2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid has a molecular weight of 518.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 58713187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).