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

C28H32N4O2 — CID 110571676

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C28H32N4O2/c1-19-8-10-20(11-9-19)25-26(31(3)22-13-15-30(2)16-14-22)28(34)32(27(25)33)17-12-21-18-29-24-7-5-4-6-23(21)24/h4-11,18,22,29H,12-17H2,1-3H3
InChIKeyFQSPFUWRMLXJDW-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.82
Rot. Bonds6

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

1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110571676) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110571676
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C28H32N4O2/c1-19-8-10-20(11-9-19)25-26(31(3)22-13-15-30(2)16-14-22)28(34)32(27(25)33)17-12-21-18-29-24-7-5-4-6-23(21)24/h4-11,18,22,29H,12-17H2,1-3H3
InChIKeyFQSPFUWRMLXJDW-UHFFFAOYSA-N
XLogP3.82
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543024
3-(4-chlorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110569191
2-[2-(1H-indol-3-yl)ethyl]-5-methylisoindole-1,3-dione
CID 1204633
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110555707
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110543156
1-[2-(1H-indol-3-yl)ethyl]-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110558522
3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543020
(4Z)-4-(dimethylaminomethylidene)-2-[2-(1H-indol-3-yl)ethyl]isoquinoline-1,3-dione
CID 6512110
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110555926
3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(1H-indol-3-yl)ethyl]pyrrole-2,5-dione
CID 110577924
3-ethylsulfanyl-1-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110571676) is 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(CCc3c[nH]c4ccccc34)C2=O)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is FQSPFUWRMLXJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-19-8-10-20(11-9-19)25-26(31(3)22-13-15-30(2)16-14-22)28(34)32(27(25)33)17-12-21-18-29-24-7-5-4-6-23(21)24/h4-11,18,22,29H,12-17H2,1-3H3.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione?
1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 456.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).