[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C18H22N2O5S — CID 7169394

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-20(14-8-9-26(23,24)12-14)17(21)11-25-18(22)7-6-13-10-19-16-5-3-2-4-15(13)16/h2-5,10,14,19H,6-9,11-12H2,1H3/t14-/m1/s1
InChIKeyQOSOHTUFEUWQOV-CQSZACIVSA-N
MW378.45 g/mol
LogP1.29
Rot. Bonds6

About [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 7169394) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID7169394
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N2O5S/c1-20(14-8-9-26(23,24)12-14)17(21)11-25-18(22)7-6-13-10-19-16-5-3-2-4-15(13)16/h2-5,10,14,19H,6-9,11-12H2,1H3/t14-/m1/s1
InChIKeyQOSOHTUFEUWQOV-CQSZACIVSA-N
XLogP1.29
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169398
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 8890878
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984144
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 17403927
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3587605
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 40609388
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 55304114
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(1H-indol-3-yl)propanoate
CID 7169495
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-(2-fluorophenyl)propanoate
CID 55368122
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956409

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 7169394) is [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is CN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is QOSOHTUFEUWQOV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-20(14-8-9-26(23,24)12-14)17(21)11-25-18(22)7-6-13-10-19-16-5-3-2-4-15(13)16/h2-5,10,14,19H,6-9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 378.45 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7169394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).