2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

C36H39N3O9S2 — CID 162667649

IUPAC2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCCOc1ccccc1S(=O)(=O)NC(=O)C(c1cccc(OC)c1)N1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C36H39N3O9S2/c1-6-48-31-15-7-8-16-32(31)49(43,44)37-36(42)34(26-11-9-12-27(21-26)47-5)38-18-17-28-29(38)13-10-14-30(28)39(22-33(40)41)50(45,46)35-24(3)19-23(2)20-25(35)4/h7-16,19-21,34H,6,17-18,22H2,1-5H3,(H,37,42)(H,40,41)
InChIKeySZMNZEANXQICFB-UHFFFAOYSA-N
MW721.85 g/mol
LogP4.91
Rot. Bonds13

About 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid

2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 162667649) has the molecular formula C36H39N3O9S2 and a molecular weight of 721.85 g/mol. Its IUPAC name is 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID162667649
Molecular FormulaC36H39N3O9S2
Molecular Weight721.85 g/mol
Exact Mass721.21
IUPAC Name2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCCOc1ccccc1S(=O)(=O)NC(=O)C(c1cccc(OC)c1)N1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C36H39N3O9S2/c1-6-48-31-15-7-8-16-32(31)49(43,44)37-36(42)34(26-11-9-12-27(21-26)47-5)38-18-17-28-29(38)13-10-14-30(28)39(22-33(40)41)50(45,46)35-24(3)19-23(2)20-25(35)4/h7-16,19-21,34H,6,17-18,22H2,1-5H3,(H,37,42)(H,40,41)
InChIKeySZMNZEANXQICFB-UHFFFAOYSA-N
XLogP4.91
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]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-[[1-[2-[(2,4-dimethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 162656696
2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 162662894
2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
CID 162644329
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132692937
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxyphenyl)acetamide
CID 1203950
2-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-ethoxyphenyl)acetic acid
CID 154584182
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132636921
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132745873
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544771
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132638261
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125091573
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225311

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 162667649) is 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is CCOc1ccccc1S(=O)(=O)NC(=O)C(c1cccc(OC)c1)N1CCc2c1cccc2N(CC(=O)O)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is SZMNZEANXQICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O9S2/c1-6-48-31-15-7-8-16-32(31)49(43,44)37-36(42)34(26-11-9-12-27(21-26)47-5)38-18-17-28-29(38)13-10-14-30(28)39(22-33(40)41)50(45,46)35-24(3)19-23(2)20-25(35)4/h7-16,19-21,34H,6,17-18,22H2,1-5H3,(H,37,42)(H,40,41).
What are the key properties of 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 721.85 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-ethoxyphenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 162667649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).