3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile

C25H20N4O3 — CID 23221069

IUPAC3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
SMILESCOc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)N(CCC#N)C3=O)c[nH]c2c1
InChIInChI=1S/C25H20N4O3/c1-28-14-19(17-6-3-4-7-21(17)28)23-22(24(30)29(25(23)31)11-5-10-26)18-13-27-20-12-15(32-2)8-9-16(18)20/h3-4,6-9,12-14,27H,5,11H2,1-2H3
InChIKeyNXBQFJSPFCBZIR-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.86
Rot. Bonds5

About 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile

3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile (PubChem CID 23221069) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
PubChem CID23221069
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile
SMILESCOc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)N(CCC#N)C3=O)c[nH]c2c1
InChIInChI=1S/C25H20N4O3/c1-28-14-19(17-6-3-4-7-21(17)28)23-22(24(30)29(25(23)31)11-5-10-26)18-13-27-20-12-15(32-2)8-9-16(18)20/h3-4,6-9,12-14,27H,5,11H2,1-2H3
InChIKeyNXBQFJSPFCBZIR-UHFFFAOYSA-N
XLogP3.86
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile (CID 23221069) is 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile is COc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)N(CCC#N)C3=O)c[nH]c2c1.
What is the InChIKey of 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile?
The InChIKey is NXBQFJSPFCBZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-28-14-19(17-6-3-4-7-21(17)28)23-22(24(30)29(25(23)31)11-5-10-26)18-13-27-20-12-15(32-2)8-9-16(18)20/h3-4,6-9,12-14,27H,5,11H2,1-2H3.
What are the key properties of 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile?
3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile has a molecular weight of 424.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methoxy-1H-indol-3-yl)-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]propanenitrile is sourced from PubChem (CID 23221069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).