2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C18H17NO5S — CID 5122086

IUPAC2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C18H17NO5S/c1-13(20)12-24-18(21)15-6-4-7-16(11-15)25(22,23)19-10-9-14-5-2-3-8-17(14)19/h2-8,11H,9-10,12H2,1H3
InChIKeyNBHJNIFEFHOFBC-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.18
Rot. Bonds5

About 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 5122086) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID5122086
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C18H17NO5S/c1-13(20)12-24-18(21)15-6-4-7-16(11-15)25(22,23)19-10-9-14-5-2-3-8-17(14)19/h2-8,11H,9-10,12H2,1H3
InChIKeyNBHJNIFEFHOFBC-UHFFFAOYSA-N
XLogP2.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2642201
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 43028156
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 5122086) is 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is NBHJNIFEFHOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-13(20)12-24-18(21)15-6-4-7-16(11-15)25(22,23)19-10-9-14-5-2-3-8-17(14)19/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 359.40 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 5122086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).