[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C22H25N3O5 — CID 47094354

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O5/c1-14(19(27)16-13-23-17-8-3-2-7-15(16)17)30-18(26)9-6-12-25-20(28)22(24-21(25)29)10-4-5-11-22/h2-3,7-8,13-14,23H,4-6,9-12H2,1H3,(H,24,29)
InChIKeyNACQVEDKSTWKMG-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.93
Rot. Bonds7

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 47094354) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID47094354
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCC(OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H25N3O5/c1-14(19(27)16-13-23-17-8-3-2-7-15(16)17)30-18(26)9-6-12-25-20(28)22(24-21(25)29)10-4-5-11-22/h2-3,7-8,13-14,23H,4-6,9-12H2,1H3,(H,24,29)
InChIKeyNACQVEDKSTWKMG-UHFFFAOYSA-N
XLogP2.93
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671744
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928077
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212497
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(2,4-dioxoquinazolin-1-yl)propanoate
CID 42925701
[1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 45355023
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(propylamino)butanoate
CID 95316821
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061305
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 9139492
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7555308
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676157

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 47094354) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is CC(OC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is NACQVEDKSTWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(19(27)16-13-23-17-8-3-2-7-15(16)17)30-18(26)9-6-12-25-20(28)22(24-21(25)29)10-4-5-11-22/h2-3,7-8,13-14,23H,4-6,9-12H2,1H3,(H,24,29).
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 411.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 47094354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).