[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate

C26H23N3O6 — CID 152990886

IUPAC[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate
SMILESCC(=O)OC1CCn2cc(C(=O)C(=O)OCc3ccc4[nH]cc(CC(N)=O)c4c3)c3cccc1c32
InChIInChI=1S/C26H23N3O6/c1-14(30)35-22-7-8-29-12-20(17-3-2-4-18(22)24(17)29)25(32)26(33)34-13-15-5-6-21-19(9-15)16(11-28-21)10-23(27)31/h2-6,9,11-12,22,28H,7-8,10,13H2,1H3,(H2,27,31)
InChIKeyUWFZUJZHSQHSFC-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.08
Rot. Bonds7

About [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate

[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate (PubChem CID 152990886) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate
PubChem CID152990886
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate
SMILESCC(=O)OC1CCn2cc(C(=O)C(=O)OCc3ccc4[nH]cc(CC(N)=O)c4c3)c3cccc1c32
InChIInChI=1S/C26H23N3O6/c1-14(30)35-22-7-8-29-12-20(17-3-2-4-18(22)24(17)29)25(32)26(33)34-13-15-5-6-21-19(9-15)16(11-28-21)10-23(27)31/h2-6,9,11-12,22,28H,7-8,10,13H2,1H3,(H2,27,31)
InChIKeyUWFZUJZHSQHSFC-UHFFFAOYSA-N
XLogP3.08
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate (CID 152990886) is [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate is CC(=O)OC1CCn2cc(C(=O)C(=O)OCc3ccc4[nH]cc(CC(N)=O)c4c3)c3cccc1c32.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate?
The InChIKey is UWFZUJZHSQHSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-14(30)35-22-7-8-29-12-20(17-3-2-4-18(22)24(17)29)25(32)26(33)34-13-15-5-6-21-19(9-15)16(11-28-21)10-23(27)31/h2-6,9,11-12,22,28H,7-8,10,13H2,1H3,(H2,27,31).
What are the key properties of [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate?
[3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate has a molecular weight of 473.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-1H-indol-5-yl]methyl 2-(9-acetyloxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-2-oxoacetate is sourced from PubChem (CID 152990886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).