[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C27H28N2O5S — CID 4248989

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C27H28N2O5S/c1-3-19(2)23-12-5-6-13-24(23)28-26(30)18-34-27(31)21-10-8-11-22(17-21)35(32,33)29-16-15-20-9-4-7-14-25(20)29/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,28,30)
InChIKeyGDIOOFVCYRORQI-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.75
Rot. Bonds8

About [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 4248989) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID4248989
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C27H28N2O5S/c1-3-19(2)23-12-5-6-13-24(23)28-26(30)18-34-27(31)21-10-8-11-22(17-21)35(32,33)29-16-15-20-9-4-7-14-25(20)29/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,28,30)
InChIKeyGDIOOFVCYRORQI-UHFFFAOYSA-N
XLogP4.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 29141875
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 4600943
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2642201
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-propan-2-ylphenyl)benzamide
CID 7958230
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2332633
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182
[2-(3-bromophenyl)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23960074

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 4248989) is [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CCC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is GDIOOFVCYRORQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-19(2)23-12-5-6-13-24(23)28-26(30)18-34-27(31)21-10-8-11-22(17-21)35(32,33)29-16-15-20-9-4-7-14-25(20)29/h4-14,17,19H,3,15-16,18H2,1-2H3,(H,28,30).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 492.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4248989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).