[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C24H28N2O5S — CID 42979614

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4CC3C)cc2)CC1
InChIInChI=1S/C24H28N2O5S/c1-17-11-13-25(14-12-17)32(29,30)21-9-7-19(8-10-21)24(28)31-16-23(27)26-18(2)15-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3
InChIKeyBODOGEYVJJUDRU-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.24
Rot. Bonds5

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 42979614) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID42979614
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4CC3C)cc2)CC1
InChIInChI=1S/C24H28N2O5S/c1-17-11-13-25(14-12-17)32(29,30)21-9-7-19(8-10-21)24(28)31-16-23(27)26-18(2)15-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3
InChIKeyBODOGEYVJJUDRU-UHFFFAOYSA-N
XLogP3.24
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 4803148
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CID 18078937
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2372444
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 4879324
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3983361
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 2365285
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 9331117
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2116728
(2-methyl-2,3-dihydroindol-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 3449994
(2-methyl-2,3-dihydroindol-1-yl)-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 42979614) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3c4ccccc4CC3C)cc2)CC1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is BODOGEYVJJUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17-11-13-25(14-12-17)32(29,30)21-9-7-19(8-10-21)24(28)31-16-23(27)26-18(2)15-20-5-3-4-6-22(20)26/h3-10,17-18H,11-16H2,1-2H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 456.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42979614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).