methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate

C19H21NO4S — CID 110672713

IUPACmethyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H21NO4S/c1-24-19(21)13-16-14-20(18-10-6-5-9-17(16)18)25(22,23)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3
InChIKeyIDLPEVVDDPAZIW-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate

methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate (PubChem CID 110672713) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate
PubChem CID110672713
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C19H21NO4S/c1-24-19(21)13-16-14-20(18-10-6-5-9-17(16)18)25(22,23)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3
InChIKeyIDLPEVVDDPAZIW-UHFFFAOYSA-N
XLogP2.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
CID 110672711
methyl 2-(1-thiophen-2-ylsulfonyl-2,3-dihydroindol-3-yl)acetate
CID 110672703
4-methoxy-1-(2-phenylethylsulfonyl)-3,4-dihydro-2H-quinoline
CID 110709552
methyl 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate
CID 110672702
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-(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-[2-(4-ethoxyphenyl)acetyl]-2,3-dihydroindol-3-yl]acetate
CID 110672592
methyl 2-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-3-yl]acetate
CID 71032368
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
6-methoxy-1-(2-phenylethylsulfonyl)-3,4-dihydro-2H-quinolin-4-ol
CID 110636787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate (CID 110672713) is methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate is COC(=O)CC1CN(S(=O)(=O)CCc2ccccc2)c2ccccc21.
What is the InChIKey of methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate?
The InChIKey is IDLPEVVDDPAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-24-19(21)13-16-14-20(18-10-6-5-9-17(16)18)25(22,23)12-11-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3.
What are the key properties of methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate?
methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate has a molecular weight of 359.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-phenylethylsulfonyl)-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 110672713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).