1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C26H28N4O3 — CID 110555707

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-28-13-15-29(16-14-28)24-23(18-7-9-20(33-2)10-8-18)25(31)30(26(24)32)12-11-19-17-27-22-6-4-3-5-21(19)22/h3-10,17,27H,11-16H2,1-2H3
InChIKeyXGVSRUUNYRYILA-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.75
Rot. Bonds6

About 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110555707) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110555707
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-28-13-15-29(16-14-28)24-23(18-7-9-20(33-2)10-8-18)25(31)30(26(24)32)12-11-19-17-27-22-6-4-3-5-21(19)22/h3-10,17,27H,11-16H2,1-2H3
InChIKeyXGVSRUUNYRYILA-UHFFFAOYSA-N
XLogP2.75
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571672
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555711
1-[2-(1H-indol-3-yl)ethyl]-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110558522
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556405
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543020
1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571676
3-(2,4-dimethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110577918
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-(4-methoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556282
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558845
1-hexyl-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110556756
1-butyl-3-(4-methoxyphenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110556246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110555707) is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is XGVSRUUNYRYILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-28-13-15-29(16-14-28)24-23(18-7-9-20(33-2)10-8-18)25(31)30(26(24)32)12-11-19-17-27-22-6-4-3-5-21(19)22/h3-10,17,27H,11-16H2,1-2H3.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 444.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110555707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).