[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C22H22N2O4S — CID 9066829

IUPAC[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O4S/c1-14(21(26)17-12-23-18-10-6-4-8-15(17)18)28-22(27)16-9-5-7-11-19(16)29-13-20(25)24(2)3/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1
InChIKeyRZTQJZOECPAKAI-CQSZACIVSA-N
MW410.50 g/mol
LogP3.78
Rot. Bonds7

About [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 9066829) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID9066829
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H22N2O4S/c1-14(21(26)17-12-23-18-10-6-4-8-15(17)18)28-22(27)16-9-5-7-11-19(16)29-13-20(25)24(2)3/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1
InChIKeyRZTQJZOECPAKAI-CQSZACIVSA-N
XLogP3.78
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066836
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066775
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733985
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645390
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066841
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609192
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927398

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 9066829) is [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is RZTQJZOECPAKAI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14(21(26)17-12-23-18-10-6-4-8-15(17)18)28-22(27)16-9-5-7-11-19(16)29-13-20(25)24(2)3/h4-12,14,23H,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 410.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 9066829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).