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

C27H30N4O2 — CID 110571672

IUPAC3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1
InChIInChI=1S/C27H30N4O2/c1-3-29-14-16-30(17-15-29)25-24(20-10-8-19(2)9-11-20)26(32)31(27(25)33)13-12-21-18-28-23-7-5-4-6-22(21)23/h4-11,18,28H,3,12-17H2,1-2H3
InChIKeyIHCOKGFTBRTEOM-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.44
Rot. Bonds6

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

3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110571672) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110571672
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1
InChIInChI=1S/C27H30N4O2/c1-3-29-14-16-30(17-15-29)25-24(20-10-8-19(2)9-11-20)26(32)31(27(25)33)13-12-21-18-28-23-7-5-4-6-22(21)23/h4-11,18,28H,3,12-17H2,1-2H3
InChIKeyIHCOKGFTBRTEOM-UHFFFAOYSA-N
XLogP3.44
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110571672) is 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)cc3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is IHCOKGFTBRTEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-3-29-14-16-30(17-15-29)25-24(20-10-8-19(2)9-11-20)26(32)31(27(25)33)13-12-21-18-28-23-7-5-4-6-22(21)23/h4-11,18,28H,3,12-17H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 442.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).