3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione

C26H22N2O7 — CID 4639346

IUPAC3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione
SMILESCn1cc(C2=C(c3cn(C4OCC(O)C(O)C4O)c4ccccc34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C26H22N2O7/c1-27-10-15(13-6-2-4-8-17(13)27)20-21(26(33)35-25(20)32)16-11-28(18-9-5-3-7-14(16)18)24-23(31)22(30)19(29)12-34-24/h2-11,19,22-24,29-31H,12H2,1H3
InChIKeyJRFKSHZYPDLHQB-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.74
Rot. Bonds3

About 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione

3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione (PubChem CID 4639346) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione
PubChem CID4639346
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione
SMILESCn1cc(C2=C(c3cn(C4OCC(O)C(O)C4O)c4ccccc34)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C26H22N2O7/c1-27-10-15(13-6-2-4-8-17(13)27)20-21(26(33)35-25(20)32)16-11-28(18-9-5-3-7-14(16)18)24-23(31)22(30)19(29)12-34-24/h2-11,19,22-24,29-31H,12H2,1H3
InChIKeyJRFKSHZYPDLHQB-UHFFFAOYSA-N
XLogP1.74
TPSA123.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione (CID 4639346) is 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione is Cn1cc(C2=C(c3cn(C4OCC(O)C(O)C4O)c4ccccc34)C(=O)OC2=O)c2ccccc21.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione?
The InChIKey is JRFKSHZYPDLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-27-10-15(13-6-2-4-8-17(13)27)20-21(26(33)35-25(20)32)16-11-28(18-9-5-3-7-14(16)18)24-23(31)22(30)19(29)12-34-24/h2-11,19,22-24,29-31H,12H2,1H3.
What are the key properties of 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione?
3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione has a molecular weight of 474.47 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-[1-(3,4,5-trihydroxyoxan-2-yl)indol-3-yl]furan-2,5-dione is sourced from PubChem (CID 4639346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).