[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

C18H22N2O5S — CID 9382456

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-3-20(13-8-9-26(23,24)11-13)17(21)12(2)25-18(22)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGRULWMQZRAKKQF-QWHCGFSZSA-N
MW378.45 g/mol
LogP1.75
Rot. Bonds5

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (PubChem CID 9382456) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
PubChem CID9382456
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-3-20(13-8-9-26(23,24)11-13)17(21)12(2)25-18(22)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyGRULWMQZRAKKQF-QWHCGFSZSA-N
XLogP1.75
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735854
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 46619649
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 40664574
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 45354407
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 55424566
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 26809475
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386464
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664685
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate
CID 46622820
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 25354455
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 25327574

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate (CID 9382456) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is CCN(C(=O)[C@H](C)OC(=O)c1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
The InChIKey is GRULWMQZRAKKQF-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-3-20(13-8-9-26(23,24)11-13)17(21)12(2)25-18(22)15-10-19-16-7-5-4-6-14(15)16/h4-7,10,12-13,19H,3,8-9,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1H-indole-3-carboxylate is sourced from PubChem (CID 9382456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).