2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid

C27H38N2O6S — CID 70899994

IUPAC2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid
SMILESCCCN(CCCC(=O)OCC)S(=O)(=O)c1ccc(Cc2c3c(n(CC(=O)O)c2C)CCCC3)cc1
InChIInChI=1S/C27H38N2O6S/c1-4-16-28(17-8-11-27(32)35-5-2)36(33,34)22-14-12-21(13-15-22)18-24-20(3)29(19-26(30)31)25-10-7-6-9-23(24)25/h12-15H,4-11,16-19H2,1-3H3,(H,30,31)
InChIKeyAHTCKKMDTFVFAY-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.09
Rot. Bonds13

About 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid

2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid (PubChem CID 70899994) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid
PubChem CID70899994
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid
SMILESCCCN(CCCC(=O)OCC)S(=O)(=O)c1ccc(Cc2c3c(n(CC(=O)O)c2C)CCCC3)cc1
InChIInChI=1S/C27H38N2O6S/c1-4-16-28(17-8-11-27(32)35-5-2)36(33,34)22-14-12-21(13-15-22)18-24-20(3)29(19-26(30)31)25-10-7-6-9-23(24)25/h12-15H,4-11,16-19H2,1-3H3,(H,30,31)
InChIKeyAHTCKKMDTFVFAY-UHFFFAOYSA-N
XLogP4.09
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[2-[(4-Fluorophenyl)sulfonyl-methylamino]ethyl]-2-methylindol-1-yl]acetic acid
CID 71459332
2-[5,5-Difluoro-2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4,7-dihydroindol-1-yl]acetic acid
CID 45254225
2-(5,5-difluoro-2,6,6-trimethyl-3-(2-(pyrrolidin-1-ylsulfonyl)benzyl)-4,5,6,7-tetrahydro-1H-indol-1-yl)acetic acid
CID 45254428
2-[5,5-difluoro-2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6,7-dihydro-4H-indol-1-yl]acetic acid
CID 45255830
2-(2-methyl-3-(2-(morpholinosulfonyl)benzyl)-5-phenyl-4-(2,2,2-trifluoroethyl)-1H-pyrrol-1-yl)acetic acid
CID 53246497
Ethyl 2-[3-(2,4-difluorophenyl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate
CID 58310951
2-[5-Fluoro-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]indol-1-yl]acetic acid
CID 67160263
Ethyl 2-[3-(4,6-difluorocyclohexa-2,4-dien-1-yl)-2,5-dimethyl-4-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate
CID 68333422
2-[5,5-Difluoro-3-[[2-(2-hydroxyethylsulfamoyl)phenyl]methyl]-2,6,6-trimethyl-4,7-dihydroindol-1-yl]acetic acid
CID 70900050
ethyl 4-[2-(benzenesulfonyl)-8-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]butanoate
CID 25018930
2-{N-[3-(9H-Carbazol-9-YL)-2-hydroxypropyl]4-methylbenzenesulfonamido}acetate
CID 22333417
sodium 2-{N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]4-methylbenzenesulfonamido}acetate
CID 23721322

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid (CID 70899994) is 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid is CCCN(CCCC(=O)OCC)S(=O)(=O)c1ccc(Cc2c3c(n(CC(=O)O)c2C)CCCC3)cc1.
What is the InChIKey of 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
The InChIKey is AHTCKKMDTFVFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-4-16-28(17-8-11-27(32)35-5-2)36(33,34)22-14-12-21(13-15-22)18-24-20(3)29(19-26(30)31)25-10-7-6-9-23(24)25/h12-15H,4-11,16-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid?
2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid has a molecular weight of 518.68 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-ethoxy-4-oxobutyl)-propylsulfamoyl]phenyl]methyl]-2-methyl-4,5,6,7-tetrahydroindol-1-yl]acetic acid is sourced from PubChem (CID 70899994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).