3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione

C42H32N6O6 — CID 161218746

IUPAC3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
SMILESCOc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O4.C20H13N3O2/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14;24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h3-12,23-24H,1-2H3,(H,25,26,27);1-10,21-22H,(H,23,24,25)
InChIKeyUXFKCPZBFZINOM-UHFFFAOYSA-N
MW716.75 g/mol
LogP7.29
Rot. Bonds8

About 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione

3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione (PubChem CID 161218746) has the molecular formula C42H32N6O6 and a molecular weight of 716.75 g/mol. Its IUPAC name is 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione.

Molecular Properties

Compound Name3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
PubChem CID161218746
Molecular FormulaC42H32N6O6
Molecular Weight716.75 g/mol
Exact Mass716.24
IUPAC Name3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
SMILESCOc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C22H19N3O4.C20H13N3O2/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14;24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h3-12,23-24H,1-2H3,(H,25,26,27);1-10,21-22H,(H,23,24,25)
InChIKeyUXFKCPZBFZINOM-UHFFFAOYSA-N
XLogP7.29
TPSA166.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione?
The IUPAC name of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione (CID 161218746) is 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione.
What is the SMILES notation for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione?
The canonical SMILES for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione is COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione?
The InChIKey is UXFKCPZBFZINOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4.C20H13N3O2/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14;24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h3-12,23-24H,1-2H3,(H,25,26,27);1-10,21-22H,(H,23,24,25).
What are the key properties of 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione?
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione has a molecular weight of 716.75 g/mol, XLogP of 7.29, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione is sourced from PubChem (CID 161218746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).