3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione

C18H18N2O3 — CID 167439252

IUPAC3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3[nH]ccc23)C(=O)N1CC1CCOCC1
InChIInChI=1S/C18H18N2O3/c21-17-10-15(13-2-1-3-16-14(13)4-7-19-16)18(22)20(17)11-12-5-8-23-9-6-12/h1-4,7,10,12,19H,5-6,8-9,11H2
InChIKeyMYHNLIYCKDPJDF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.35
Rot. Bonds3

About 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione

3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 167439252) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
PubChem CID167439252
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C=C(c2cccc3[nH]ccc23)C(=O)N1CC1CCOCC1
InChIInChI=1S/C18H18N2O3/c21-17-10-15(13-2-1-3-16-14(13)4-7-19-16)18(22)20(17)11-12-5-8-23-9-6-12/h1-4,7,10,12,19H,5-6,8-9,11H2
InChIKeyMYHNLIYCKDPJDF-UHFFFAOYSA-N
XLogP2.35
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione (CID 167439252) is 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione is O=C1C=C(c2cccc3[nH]ccc23)C(=O)N1CC1CCOCC1.
What is the InChIKey of 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is MYHNLIYCKDPJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-17-10-15(13-2-1-3-16-14(13)4-7-19-16)18(22)20(17)11-12-5-8-23-9-6-12/h1-4,7,10,12,19H,5-6,8-9,11H2.
What are the key properties of 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione?
3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 310.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-4-yl)-1-(oxan-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 167439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).