5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione

C33H28N2O3 — CID 67662643

IUPAC5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione
SMILESCCc1c(-c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(OCc4ccccc4)cc23)ccc2c1C(=O)NC2=O
InChIInChI=1S/C33H28N2O3/c1-4-24-25(11-12-26-30(24)33(37)35-32(26)36)29-27-17-23(38-18-21-8-6-5-7-9-21)10-13-28(27)34-31(29)22-15-19(2)14-20(3)16-22/h5-17,34H,4,18H2,1-3H3,(H,35,36,37)
InChIKeyTVBRGAKXPJVBOE-UHFFFAOYSA-N
MW500.60 g/mol
LogP7.14
Rot. Bonds6

About 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione

5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione (PubChem CID 67662643) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione
PubChem CID67662643
Molecular FormulaC33H28N2O3
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione
SMILESCCc1c(-c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(OCc4ccccc4)cc23)ccc2c1C(=O)NC2=O
InChIInChI=1S/C33H28N2O3/c1-4-24-25(11-12-26-30(24)33(37)35-32(26)36)29-27-17-23(38-18-21-8-6-5-7-9-21)10-13-28(27)34-31(29)22-15-19(2)14-20(3)16-22/h5-17,34H,4,18H2,1-3H3,(H,35,36,37)
InChIKeyTVBRGAKXPJVBOE-UHFFFAOYSA-N
XLogP7.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 57.14
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 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione?
The IUPAC name of 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione (CID 67662643) is 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione?
The canonical SMILES for 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione is CCc1c(-c2c(-c3cc(C)cc(C)c3)[nH]c3ccc(OCc4ccccc4)cc23)ccc2c1C(=O)NC2=O.
What is the InChIKey of 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione?
The InChIKey is TVBRGAKXPJVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-4-24-25(11-12-26-30(24)33(37)35-32(26)36)29-27-17-23(38-18-21-8-6-5-7-9-21)10-13-28(27)34-31(29)22-15-19(2)14-20(3)16-22/h5-17,34H,4,18H2,1-3H3,(H,35,36,37).
What are the key properties of 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione?
5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione has a molecular weight of 500.60 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylphenyl)-5-phenylmethoxy-1H-indol-3-yl]-4-ethylisoindole-1,3-dione is sourced from PubChem (CID 67662643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).