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

C34H34BrN3O8S2 — CID 162662894

IUPAC2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2Br)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C34H34BrN3O8S2/c1-21-17-22(2)33(23(3)18-21)48(44,45)38(20-31(39)40)29-13-8-12-28-26(29)15-16-37(28)32(24-9-7-10-25(19-24)46-4)34(41)36-47(42,43)30-14-6-5-11-27(30)35/h5-14,17-19,32H,15-16,20H2,1-4H3,(H,36,41)(H,39,40)
InChIKeySOKDBKAAMMSLOZ-UHFFFAOYSA-N
MW756.70 g/mol
LogP5.27
Rot. Bonds11

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

2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 162662894) has the molecular formula C34H34BrN3O8S2 and a molecular weight of 756.70 g/mol. Its IUPAC name is 2-[[1-[2-[(2-bromophenyl)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-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID162662894
Molecular FormulaC34H34BrN3O8S2
Molecular Weight756.70 g/mol
Exact Mass755.10
IUPAC Name2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCOc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2Br)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C34H34BrN3O8S2/c1-21-17-22(2)33(23(3)18-21)48(44,45)38(20-31(39)40)29-13-8-12-28-26(29)15-16-37(28)32(24-9-7-10-25(19-24)46-4)34(41)36-47(42,43)30-14-6-5-11-27(30)35/h5-14,17-19,32H,15-16,20H2,1-4H3,(H,36,41)(H,39,40)
InChIKeySOKDBKAAMMSLOZ-UHFFFAOYSA-N
XLogP5.27
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid with MolForge

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Related Compounds

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
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
(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 155536779
2-(3-methoxyphenyl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82141396
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]acetamide
CID 100794010
[2-[[2-(2-bromoanilino)-2-oxoethyl]-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-iminoazanium bromide
CID 123322083
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 110663391
methyl 2-[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxy-2-(4-methoxyphenyl)acetate
CID 135315491
2-[cyclopropyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 81134882
1-(3-methoxyphenyl)-2-phenyl-3-(2,4,6-trimethylanilino)propan-1-ol
CID 132539906
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125096840
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132745481

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-bromophenyl)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-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 162662894) is 2-[[1-[2-[(2-bromophenyl)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-bromophenyl)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-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2Br)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of 2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is SOKDBKAAMMSLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BrN3O8S2/c1-21-17-22(2)33(23(3)18-21)48(44,45)38(20-31(39)40)29-13-8-12-28-26(29)15-16-37(28)32(24-9-7-10-25(19-24)46-4)34(41)36-47(42,43)30-14-6-5-11-27(30)35/h5-14,17-19,32H,15-16,20H2,1-4H3,(H,36,41)(H,39,40).
What are the key properties of 2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 756.70 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-bromophenyl)sulfonylamino]-1-(3-methoxyphenyl)-2-oxoethyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 162662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).