3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione

C28H31N3O3 — CID 110577924

IUPAC3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-18-9-10-22(19(2)14-18)25-26(30-12-5-6-20(16-30)17-32)28(34)31(27(25)33)13-11-21-15-29-24-8-4-3-7-23(21)24/h3-4,7-10,14-15,20,29,32H,5-6,11-13,16-17H2,1-2H3
InChIKeyZLZLTNIPDMUNKN-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.81
Rot. Bonds6

About 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione (PubChem CID 110577924) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
PubChem CID110577924
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)c(C)c1
InChIInChI=1S/C28H31N3O3/c1-18-9-10-22(19(2)14-18)25-26(30-12-5-6-20(16-30)17-32)28(34)31(27(25)33)13-11-21-15-29-24-8-4-3-7-23(21)24/h3-4,7-10,14-15,20,29,32H,5-6,11-13,16-17H2,1-2H3
InChIKeyZLZLTNIPDMUNKN-UHFFFAOYSA-N
XLogP3.81
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110578064
3-(2,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110577918
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 110579824
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571672
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110579916
3-(2,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577905
1-[4-(dimethylamino)phenyl]-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110577987
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110577997
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543020
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110580621

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione (CID 110577924) is 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is ZLZLTNIPDMUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-18-9-10-22(19(2)14-18)25-26(30-12-5-6-20(16-30)17-32)28(34)31(27(25)33)13-11-21-15-29-24-8-4-3-7-23(21)24/h3-4,7-10,14-15,20,29,32H,5-6,11-13,16-17H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 457.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 110577924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).