[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

C28H21N3O6 — CID 42984182

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4c[nH]c5ccccc45)cc3C2=O)cc1
InChIInChI=1S/C28H21N3O6/c1-15(25(33)23-14-29-24-6-4-3-5-20(23)24)37-28(36)17-7-12-21-22(13-17)27(35)31(26(21)34)19-10-8-18(9-11-19)30-16(2)32/h3-15,29H,1-2H3,(H,30,32)
InChIKeyPDVDCAZISPVFMV-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.36
Rot. Bonds6

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42984182) has the molecular formula C28H21N3O6 and a molecular weight of 495.49 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID42984182
Molecular FormulaC28H21N3O6
Molecular Weight495.49 g/mol
Exact Mass495.14
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4c[nH]c5ccccc45)cc3C2=O)cc1
InChIInChI=1S/C28H21N3O6/c1-15(25(33)23-14-29-24-6-4-3-5-20(23)24)37-28(36)17-7-12-21-22(13-17)27(35)31(26(21)34)19-10-8-18(9-11-19)30-16(2)32/h3-15,29H,1-2H3,(H,30,32)
InChIKeyPDVDCAZISPVFMV-UHFFFAOYSA-N
XLogP4.36
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 42984182) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OC(C)C(=O)c4c[nH]c5ccccc45)cc3C2=O)cc1.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PDVDCAZISPVFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6/c1-15(25(33)23-14-29-24-6-4-3-5-20(23)24)37-28(36)17-7-12-21-22(13-17)27(35)31(26(21)34)19-10-8-18(9-11-19)30-16(2)32/h3-15,29H,1-2H3,(H,30,32).
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 495.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42984182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).