[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C22H25N3O6S — CID 2551038

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C22H25N3O6S/c1-14(2)23-22(28)24-20(26)13-31-21(27)17-8-6-9-18(12-17)32(29,30)25-15(3)11-16-7-4-5-10-19(16)25/h4-10,12,14-15H,11,13H2,1-3H3,(H2,23,24,26,28)/t15-/m1/s1
InChIKeyLFTWYAATKJBQPT-OAHLLOKOSA-N
MW459.52 g/mol
LogP2.22
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2551038) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID2551038
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C22H25N3O6S/c1-14(2)23-22(28)24-20(26)13-31-21(27)17-8-6-9-18(12-17)32(29,30)25-15(3)11-16-7-4-5-10-19(16)25/h4-10,12,14-15H,11,13H2,1-3H3,(H2,23,24,26,28)/t15-/m1/s1
InChIKeyLFTWYAATKJBQPT-OAHLLOKOSA-N
XLogP2.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2092411
[2-(4-iodoanilino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2350003
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2347471
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23792165
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2539387
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 5227782
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2638069
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23767738

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2551038) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is CC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is LFTWYAATKJBQPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14(2)23-22(28)24-20(26)13-31-21(27)17-8-6-9-18(12-17)32(29,30)25-15(3)11-16-7-4-5-10-19(16)25/h4-10,12,14-15H,11,13H2,1-3H3,(H2,23,24,26,28)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 459.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2551038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).