[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate

C20H21N3O6S — CID 165408875

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC1SC(n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C20H21N3O6S/c24-15-7-8-23(20(28)22-15)19-18(27)17(26)14(30-19)10-29-16(25)6-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,7-9,14,17-19,21,26-27H,5-6,10H2,(H,22,24,28)
InChIKeyJKBCGDRXUMXIHC-UHFFFAOYSA-N
MW431.47 g/mol
LogP0.53
Rot. Bonds6

About [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate (PubChem CID 165408875) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate
PubChem CID165408875
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC1SC(n2ccc(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C20H21N3O6S/c24-15-7-8-23(20(28)22-15)19-18(27)17(26)14(30-19)10-29-16(25)6-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,7-9,14,17-19,21,26-27H,5-6,10H2,(H,22,24,28)
InChIKeyJKBCGDRXUMXIHC-UHFFFAOYSA-N
XLogP0.53
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 155736147
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2,5-diaminopentanoate
CID 165408898
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408906
(1,3-dioxoisoindol-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 5207428
1-(1H-indol-3-ylmethyl)pyrimidine-2,4-dione
CID 4297693
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
2-(2,6-dichlorophenoxy)ethyl 3-(1H-indol-3-yl)propanoate
CID 2472474
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165408988
3-(4-fluorophenoxy)propyl 3-(1H-indol-3-yl)propanoate
CID 7169174
[2-(3-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 8675713
[2-(1-adamantyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 3908637

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate (CID 165408875) is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCC1SC(n2ccc(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is JKBCGDRXUMXIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-15-7-8-23(20(28)22-15)19-18(27)17(26)14(30-19)10-29-16(25)6-5-11-9-21-13-4-2-1-3-12(11)13/h1-4,7-9,14,17-19,21,26-27H,5-6,10H2,(H,22,24,28).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate?
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 431.47 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 165408875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).