[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C26H24N2O5S — CID 2332648

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C26H24N2O5S/c29-25(27-16-14-20-8-1-3-12-23(20)27)18-33-26(30)21-9-5-11-22(17-21)34(31,32)28-15-6-10-19-7-2-4-13-24(19)28/h1-5,7-9,11-13,17H,6,10,14-16,18H2
InChIKeyULFMGNPBXGQPDS-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.57
Rot. Bonds5

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2332648) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2332648
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C26H24N2O5S/c29-25(27-16-14-20-8-1-3-12-23(20)27)18-33-26(30)21-9-5-11-22(17-21)34(31,32)28-15-6-10-19-7-2-4-13-24(19)28/h1-5,7-9,11-13,17H,6,10,14-16,18H2
InChIKeyULFMGNPBXGQPDS-UHFFFAOYSA-N
XLogP3.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2413170
[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431124
(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485036
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2538579
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 2997824

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2332648) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(OCC(=O)N1CCc2ccccc21)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is ULFMGNPBXGQPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c29-25(27-16-14-20-8-1-3-12-23(20)27)18-33-26(30)21-9-5-11-22(17-21)34(31,32)28-15-6-10-19-7-2-4-13-24(19)28/h1-5,7-9,11-13,17H,6,10,14-16,18H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 476.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2332648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).