1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione

C20H16N2O4 — CID 3114313

IUPAC1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H16N2O4/c23-17-13-7-1-3-9-15(13)21(19(17)25)11-5-6-12-22-16-10-4-2-8-14(16)18(24)20(22)26/h1-4,7-10H,5-6,11-12H2
InChIKeyGTYRKBYNCPSQQT-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione

1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione (PubChem CID 3114313) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione
PubChem CID3114313
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H16N2O4/c23-17-13-7-1-3-9-15(13)21(19(17)25)11-5-6-12-22-16-10-4-2-8-14(16)18(24)20(22)26/h1-4,7-10H,5-6,11-12H2
InChIKeyGTYRKBYNCPSQQT-UHFFFAOYSA-N
XLogP2.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione?
The IUPAC name of 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione (CID 3114313) is 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione.
What is the SMILES notation for 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione?
The canonical SMILES for 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione is O=C1C(=O)N(CCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione?
The InChIKey is GTYRKBYNCPSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-17-13-7-1-3-9-15(13)21(19(17)25)11-5-6-12-22-16-10-4-2-8-14(16)18(24)20(22)26/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione?
1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione has a molecular weight of 348.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dioxoindol-1-yl)butyl]indole-2,3-dione is sourced from PubChem (CID 3114313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).