4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol

C22H21NO4S — CID 149004728

IUPAC4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(O)c(C)c2)cc1
InChIInChI=1S/C22H21NO4S/c1-15-13-20(8-10-22(15)24)28(25,26)23-12-11-18-14-17(5-9-21(18)23)16-3-6-19(27-2)7-4-16/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyQAIPLQKPGPTRCB-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.13
Rot. Bonds4

About 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol

4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol (PubChem CID 149004728) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol
PubChem CID149004728
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol
SMILESCOc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(O)c(C)c2)cc1
InChIInChI=1S/C22H21NO4S/c1-15-13-20(8-10-22(15)24)28(25,26)23-12-11-18-14-17(5-9-21(18)23)16-3-6-19(27-2)7-4-16/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyQAIPLQKPGPTRCB-UHFFFAOYSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol (CID 149004728) is 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol is COc1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(O)c(C)c2)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol?
The InChIKey is QAIPLQKPGPTRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-15-13-20(8-10-22(15)24)28(25,26)23-12-11-18-14-17(5-9-21(18)23)16-3-6-19(27-2)7-4-16/h3-10,13-14,24H,11-12H2,1-2H3.
What are the key properties of 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol?
4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol has a molecular weight of 395.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenol is sourced from PubChem (CID 149004728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).