methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate

C19H21NO4S — CID 110672711

IUPACmethyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H21NO4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-12-16(11-19(21)24-2)17-5-3-4-6-18(17)20/h3-10,16H,11-13H2,1-2H3
InChIKeyAFAXOQLITZEJHQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate

methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate (PubChem CID 110672711) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
PubChem CID110672711
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H21NO4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-12-16(11-19(21)24-2)17-5-3-4-6-18(17)20/h3-10,16H,11-13H2,1-2H3
InChIKeyAFAXOQLITZEJHQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate
CID 110672713
methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52988793
methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52904842
methyl 2-(1-thiophen-2-ylsulfonyl-2,3-dihydroindol-3-yl)acetate
CID 110672703
methyl 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate
CID 110672702
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 2-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-3-yl]acetate
CID 71032368
methyl 2-[1-[2-(4-ethoxyphenyl)acetyl]-2,3-dihydroindol-3-yl]acetate
CID 110672592
1-[(4-chlorophenyl)methylsulfonyl]-3-methyl-2,3-dihydroindole
CID 110751917
methyl 2-[1-(propan-2-ylcarbamoyl)-2,3-dihydroindol-3-yl]acetate
CID 110672730
methyl 2-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetate
CID 115031353
methyl 2-[1-(oxolane-2-carbonyl)-2,3-dihydroindol-3-yl]acetate
CID 110672619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate (CID 110672711) is methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate is COC(=O)CC1CN(S(=O)(=O)Cc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate?
The InChIKey is AFAXOQLITZEJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-12-16(11-19(21)24-2)17-5-3-4-6-18(17)20/h3-10,16H,11-13H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate?
methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate has a molecular weight of 359.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 110672711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).