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

C20H23NO4S — CID 143858275

IUPAC2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
SMILESCOc1cc(C)c(SN2c3ccccc3CC2COCC(=O)O)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-13-8-17(24-3)9-14(2)20(13)26-21-16(11-25-12-19(22)23)10-15-6-4-5-7-18(15)21/h4-9,16H,10-12H2,1-3H3,(H,22,23)
InChIKeyQXZSFPROTJSXTH-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.85
Rot. Bonds7

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

2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid (PubChem CID 143858275) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
PubChem CID143858275
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
SMILESCOc1cc(C)c(SN2c3ccccc3CC2COCC(=O)O)c(C)c1
InChIInChI=1S/C20H23NO4S/c1-13-8-17(24-3)9-14(2)20(13)26-21-16(11-25-12-19(22)23)10-15-6-4-5-7-18(15)21/h4-9,16H,10-12H2,1-3H3,(H,22,23)
InChIKeyQXZSFPROTJSXTH-UHFFFAOYSA-N
XLogP3.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 143873757
2-[[(2S)-1-methyl-2,3-dihydroindol-2-yl]methoxy]acetic acid
CID 170196802
[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methanol
CID 143858301
1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone
CID 68591596
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 67453807
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
(2S)-2-(methoxymethyl)-1-methyl-2,3-dihydroindole
CID 58765416
3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 57044115
2-[1-[(3,5-dimethoxy-1,2-thiazol-4-yl)methyl]-2,3-dihydroindol-2-yl]acetic acid
CID 167753169
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
(2S)-1-ethyl-2-(methoxymethyl)-2,3-dihydroindole
CID 58740920

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid (CID 143858275) is 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid is COc1cc(C)c(SN2c3ccccc3CC2COCC(=O)O)c(C)c1.
What is the InChIKey of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid?
The InChIKey is QXZSFPROTJSXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-8-17(24-3)9-14(2)20(13)26-21-16(11-25-12-19(22)23)10-15-6-4-5-7-18(15)21/h4-9,16H,10-12H2,1-3H3,(H,22,23).
What are the key properties of 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid?
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid has a molecular weight of 373.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfanyl-2,3-dihydroindol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 143858275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).