3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione

C28H21N3O3 — CID 54317988

IUPAC3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1COCc1ccccc1
InChIInChI=1S/C28H21N3O3/c32-27-25(21-14-29-23-12-6-4-10-19(21)23)26(22-15-30-24-13-7-5-11-20(22)24)28(33)31(27)17-34-16-18-8-2-1-3-9-18/h1-15,29-30H,16-17H2
InChIKeySPPNBFCZTHUWLF-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.10
Rot. Bonds6

About 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione

3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione (PubChem CID 54317988) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
PubChem CID54317988
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1COCc1ccccc1
InChIInChI=1S/C28H21N3O3/c32-27-25(21-14-29-23-12-6-4-10-19(21)23)26(22-15-30-24-13-7-5-11-20(22)24)28(33)31(27)17-34-16-18-8-2-1-3-9-18/h1-15,29-30H,16-17H2
InChIKeySPPNBFCZTHUWLF-UHFFFAOYSA-N
XLogP5.10
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
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 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione (CID 54317988) is 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione is O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1COCc1ccccc1.
What is the InChIKey of 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
The InChIKey is SPPNBFCZTHUWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O3/c32-27-25(21-14-29-23-12-6-4-10-19(21)23)26(22-15-30-24-13-7-5-11-20(22)24)28(33)31(27)17-34-16-18-8-2-1-3-9-18/h1-15,29-30H,16-17H2.
What are the key properties of 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione?
3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione has a molecular weight of 447.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione is sourced from PubChem (CID 54317988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).