3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione

C27H21N4O3+ — CID 23591432

IUPAC3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(C2C=[N+](CCO)c3ccccc32)=C1c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C27H20N4O3/c32-13-12-30-15-20(18-7-1-3-9-22(18)30)24-25(27(34)29-26(24)33)21-16-31(17-6-5-11-28-14-17)23-10-4-2-8-19(21)23/h1-11,14-16,20,32H,12-13H2/p+1
InChIKeyXQLPZKBHIFNSSI-UHFFFAOYSA-O
MW449.49 g/mol
LogP2.94
Rot. Bonds5

About 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione

3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 23591432) has the molecular formula C27H21N4O3+ and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID23591432
Molecular FormulaC27H21N4O3+
Molecular Weight449.49 g/mol
Exact Mass449.16
IUPAC Name3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(C2C=[N+](CCO)c3ccccc32)=C1c1cn(-c2cccnc2)c2ccccc12
InChIInChI=1S/C27H20N4O3/c32-13-12-30-15-20(18-7-1-3-9-22(18)30)24-25(27(34)29-26(24)33)21-16-31(17-6-5-11-28-14-17)23-10-4-2-8-19(21)23/h1-11,14-16,20,32H,12-13H2/p+1
InChIKeyXQLPZKBHIFNSSI-UHFFFAOYSA-O
XLogP2.94
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione (CID 23591432) is 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(C2C=[N+](CCO)c3ccccc32)=C1c1cn(-c2cccnc2)c2ccccc12.
What is the InChIKey of 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is XQLPZKBHIFNSSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N4O3/c32-13-12-30-15-20(18-7-1-3-9-22(18)30)24-25(27(34)29-26(24)33)21-16-31(17-6-5-11-28-14-17)23-10-4-2-8-19(21)23/h1-11,14-16,20,32H,12-13H2/p+1.
What are the key properties of 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione?
3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 449.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)-3H-indol-1-ium-3-yl]-4-(1-pyridin-3-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 23591432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).