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

C26H27BrN2O4S — CID 162644329

IUPAC2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(Br)c2)c(C)c1
InChIInChI=1S/C26H27BrN2O4S/c1-17-12-18(2)26(19(3)13-17)34(32,33)29(16-25(30)31)24-9-5-8-23-22(24)10-11-28(23)15-20-6-4-7-21(27)14-20/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyJNIVKERGLIVGRB-UHFFFAOYSA-N
MW543.48 g/mol
LogP5.22
Rot. Bonds7

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

2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (PubChem CID 162644329) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
PubChem CID162644329
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC Name2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(Br)c2)c(C)c1
InChIInChI=1S/C26H27BrN2O4S/c1-17-12-18(2)26(19(3)13-17)34(32,33)29(16-25(30)31)24-9-5-8-23-22(24)10-11-28(23)15-20-6-4-7-21(27)14-20/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31)
InChIKeyJNIVKERGLIVGRB-UHFFFAOYSA-N
XLogP5.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
CID 155536779
N-(3-bromophenyl)-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371728
N-(1-benzyl-6-bromo-2,3-dihydroindol-4-yl)methanesulfonamide
CID 126600954
1-[(3-bromophenyl)methyl]-4,6-dimethylindole-2,3-dione
CID 61354961
2-[1-benzyl-4-[(3-bromophenyl)methyl]-3-oxopiperazin-2-yl]acetic acid
CID 110284156
2-[[4-[(3-bromophenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043743
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100635096
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125067600
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194500
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid (CID 162644329) is 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(Br)c2)c(C)c1.
What is the InChIKey of 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
The InChIKey is JNIVKERGLIVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-17-12-18(2)26(19(3)13-17)34(32,33)29(16-25(30)31)24-9-5-8-23-22(24)10-11-28(23)15-20-6-4-7-21(27)14-20/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid?
2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid has a molecular weight of 543.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-bromophenyl)methyl]-2,3-dihydroindol-4-yl]-(2,4,6-trimethylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 162644329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).