1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

C28H24N2O4 — CID 110578197

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-17-7-9-21(18(2)13-17)25-26(29-12-11-20-5-3-4-6-22(20)29)28(32)30(27(25)31)15-19-8-10-23-24(14-19)34-16-33-23/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyPIBVVFUGLQCBGO-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.37
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110578197) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110578197
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C28H24N2O4/c1-17-7-9-21(18(2)13-17)25-26(29-12-11-20-5-3-4-6-22(20)29)28(32)30(27(25)31)15-19-8-10-23-24(14-19)34-16-33-23/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyPIBVVFUGLQCBGO-UHFFFAOYSA-N
XLogP4.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578391
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578224
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
1-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578146
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559045
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578060
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110579822
3-(4-chlorophenyl)-4-(2,3-dihydroindol-1-yl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569294
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110579500
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579587
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
CID 110578990
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110578197) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCc4ccccc43)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is PIBVVFUGLQCBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-17-7-9-21(18(2)13-17)25-26(29-12-11-20-5-3-4-6-22(20)29)28(32)30(27(25)31)15-19-8-10-23-24(14-19)34-16-33-23/h3-10,13-14H,11-12,15-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 452.51 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).