[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C22H26N2O5S — CID 2539387

IUPAC[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCCN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C22H26N2O5S/c1-4-23(5-2)21(25)15-29-22(26)18-10-8-11-19(14-18)30(27,28)24-16(3)13-17-9-6-7-12-20(17)24/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m0/s1
InChIKeyMYHUXXBQFQAFBT-INIZCTEOSA-N
MW430.53 g/mol
LogP2.85
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2539387) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID2539387
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCCN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C22H26N2O5S/c1-4-23(5-2)21(25)15-29-22(26)18-10-8-11-19(14-18)30(27,28)24-16(3)13-17-9-6-7-12-20(17)24/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m0/s1
InChIKeyMYHUXXBQFQAFBT-INIZCTEOSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate with MolForge

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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-(3,4-difluorophenyl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42963889
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551060
[2-(cyclooctylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551237
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 6515695
[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-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23767738
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 92830192
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2539387) is [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is CCN(CC)C(=O)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is MYHUXXBQFQAFBT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-4-23(5-2)21(25)15-29-22(26)18-10-8-11-19(14-18)30(27,28)24-16(3)13-17-9-6-7-12-20(17)24/h6-12,14,16H,4-5,13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
[2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 430.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).