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

C26H29FN2O5S2 — CID 58713377

IUPAC2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid
SMILESCCCN(CCOc1ccc2c(ccn2C(C)(C)C(=O)O)c1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C26H29FN2O5S2/c1-5-11-28(36(32,33)24-17(2)21-16-19(27)6-9-23(21)35-24)13-14-34-20-7-8-22-18(15-20)10-12-29(22)26(3,4)25(30)31/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,30,31)
InChIKeyBOBDYEASWNMGBA-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.60
Rot. Bonds10

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

2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid (PubChem CID 58713377) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid
PubChem CID58713377
Molecular FormulaC26H29FN2O5S2
Molecular Weight532.66 g/mol
Exact Mass532.15
IUPAC Name2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid
SMILESCCCN(CCOc1ccc2c(ccn2C(C)(C)C(=O)O)c1)S(=O)(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C26H29FN2O5S2/c1-5-11-28(36(32,33)24-17(2)21-16-19(27)6-9-23(21)35-24)13-14-34-20-7-8-22-18(15-20)10-12-29(22)26(3,4)25(30)31/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,30,31)
InChIKeyBOBDYEASWNMGBA-UHFFFAOYSA-N
XLogP5.60
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methylpropanoic acid?
The IUPAC name of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid (CID 58713377) is 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid is CCCN(CCOc1ccc2c(ccn2C(C)(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]-2-methylpropanoic acid?
The InChIKey is BOBDYEASWNMGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-5-11-28(36(32,33)24-17(2)21-16-19(27)6-9-23(21)35-24)13-14-34-20-7-8-22-18(15-20)10-12-29(22)26(3,4)25(30)31/h6-10,12,15-16H,5,11,13-14H2,1-4H3,(H,30,31).
What are the key properties of 2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid?
2-[5-[2-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethoxy]indol-1-yl]-2-methylpropanoic acid has a molecular weight of 532.66 g/mol, XLogP of 5.60, 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]-2-methylpropanoic acid is sourced from PubChem (CID 58713377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).