2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid

C19H21NO5S — CID 59483826

IUPAC2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(CC(=O)O)cc32)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-8-16(25-3)9-13(2)19(12)26(23,24)20-7-6-15-5-4-14(10-17(15)20)11-18(21)22/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
InChIKeyOBKLFUQACNBGAA-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.69
Rot. Bonds5

About 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid

2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid (PubChem CID 59483826) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid
PubChem CID59483826
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2CCc3ccc(CC(=O)O)cc32)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-8-16(25-3)9-13(2)19(12)26(23,24)20-7-6-15-5-4-14(10-17(15)20)11-18(21)22/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
InChIKeyOBKLFUQACNBGAA-UHFFFAOYSA-N
XLogP2.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindole
CID 70866228
[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine
CID 70850537
2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 59483796
1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 46897095
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanone
CID 46896700
methyl 2-[1-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetate
CID 59483850
2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962709
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylidenepyrrolidine
CID 89331710
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 110370799
4-[1-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]morpholine
CID 110316150
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116413
3-(2,3-dihydroindol-1-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
CID 102747623

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid (CID 59483826) is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid is COc1cc(C)c(S(=O)(=O)N2CCc3ccc(CC(=O)O)cc32)c(C)c1.
What is the InChIKey of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid?
The InChIKey is OBKLFUQACNBGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12-8-16(25-3)9-13(2)19(12)26(23,24)20-7-6-15-5-4-14(10-17(15)20)11-18(21)22/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid?
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid has a molecular weight of 375.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid is sourced from PubChem (CID 59483826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).