3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione

C44H34N8O4 — CID 87056227

IUPAC3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C24H21N5O2.C20H13N3O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28;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/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31);1-10,21-22H,(H,23,24,25)
InChIKeyKFEVGISUUYECES-UHFFFAOYSA-N
MW738.81 g/mol
LogP6.62
Rot. Bonds9

About 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione

3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 87056227) has the molecular formula C44H34N8O4 and a molecular weight of 738.81 g/mol. Its IUPAC name is 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID87056227
Molecular FormulaC44H34N8O4
Molecular Weight738.81 g/mol
Exact Mass738.27
IUPAC Name3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIInChI=1S/C24H21N5O2.C20H13N3O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28;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/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31);1-10,21-22H,(H,23,24,25)
InChIKeyKFEVGISUUYECES-UHFFFAOYSA-N
XLogP6.62
TPSA158.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 56.62
H-Bond Donors ≤ 55
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-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione (CID 87056227) is 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12.O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1.
What is the InChIKey of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is KFEVGISUUYECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2.C20H13N3O2/c30-23-21(22(24(31)27-23)26-17-7-2-1-3-8-17)19-15-29(20-10-5-4-9-18(19)20)13-6-12-28-14-11-25-16-28;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/h1-5,7-11,14-16H,6,12-13H2,(H2,26,27,30,31);1-10,21-22H,(H,23,24,25).
What are the key properties of 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione?
3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 738.81 g/mol, XLogP of 6.62, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 87056227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).