pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C21H18N2O4S — CID 40711757

IUPACpyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H18N2O4S/c24-21(27-15-18-8-3-4-12-22-18)17-7-5-9-19(14-17)28(25,26)23-13-11-16-6-1-2-10-20(16)23/h1-10,12,14H,11,13,15H2
InChIKeyADXMDWNUDBRNGV-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.19
Rot. Bonds5

About pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 40711757) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID40711757
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Namepyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H18N2O4S/c24-21(27-15-18-8-3-4-12-22-18)17-7-5-9-19(14-17)28(25,26)23-13-11-16-6-1-2-10-20(16)23/h1-10,12,14H,11,13,15H2
InChIKeyADXMDWNUDBRNGV-UHFFFAOYSA-N
XLogP3.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
(4-aminoquinazolin-2-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 27913355
1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2115188
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-2-ylmethyl)benzamide
CID 55341761
[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-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 40711757) is pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is O=C(OCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is ADXMDWNUDBRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-21(27-15-18-8-3-4-12-22-18)17-7-5-9-19(14-17)28(25,26)23-13-11-16-6-1-2-10-20(16)23/h1-10,12,14H,11,13,15H2.
What are the key properties of pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 394.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 40711757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).