2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

C37H25N3O8 — CID 20657071

IUPAC2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C37H25N3O8/c1-20-14-24(37(47)48-13-12-39-31(41)19-28(34(39)44)21-6-4-3-5-7-21)16-25(15-20)40-35(45)27-11-9-23(18-30(27)36(40)46)22-8-10-26-29(17-22)33(43)38(2)32(26)42/h3-11,14-19H,12-13H2,1-2H3
InChIKeyOPFYATRPSJWLOW-UHFFFAOYSA-N
MW639.62 g/mol
LogP4.30
Rot. Bonds7

About 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate

2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 20657071) has the molecular formula C37H25N3O8 and a molecular weight of 639.62 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID20657071
Molecular FormulaC37H25N3O8
Molecular Weight639.62 g/mol
Exact Mass639.16
IUPAC Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1
InChIInChI=1S/C37H25N3O8/c1-20-14-24(37(47)48-13-12-39-31(41)19-28(34(39)44)21-6-4-3-5-7-21)16-25(15-20)40-35(45)27-11-9-23(18-30(27)36(40)46)22-8-10-26-29(17-22)33(43)38(2)32(26)42/h3-11,14-19H,12-13H2,1-2H3
InChIKeyOPFYATRPSJWLOW-UHFFFAOYSA-N
XLogP4.30
TPSA138.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.62
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate (CID 20657071) is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is Cc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is OPFYATRPSJWLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O8/c1-20-14-24(37(47)48-13-12-39-31(41)19-28(34(39)44)21-6-4-3-5-7-21)16-25(15-20)40-35(45)27-11-9-23(18-30(27)36(40)46)22-8-10-26-29(17-22)33(43)38(2)32(26)42/h3-11,14-19H,12-13H2,1-2H3.
What are the key properties of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate?
2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 639.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 20657071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).