3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

C27H30N4O3 — CID 110558554

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCn1cc(CCN2C(=O)C(c3ccccc3)=C(N3CCN(CCO)CC3)C2=O)c2ccccc21
InChIInChI=1S/C27H30N4O3/c1-28-19-21(22-9-5-6-10-23(22)28)11-12-31-26(33)24(20-7-3-2-4-8-20)25(27(31)34)30-15-13-29(14-16-30)17-18-32/h2-10,19,32H,11-18H2,1H3
InChIKeyPXURTTWPJIPPEO-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.11
Rot. Bonds7

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione

3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110558554) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110558554
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCn1cc(CCN2C(=O)C(c3ccccc3)=C(N3CCN(CCO)CC3)C2=O)c2ccccc21
InChIInChI=1S/C27H30N4O3/c1-28-19-21(22-9-5-6-10-23(22)28)11-12-31-26(33)24(20-7-3-2-4-8-20)25(27(31)34)30-15-13-29(14-16-30)17-18-32/h2-10,19,32H,11-18H2,1H3
InChIKeyPXURTTWPJIPPEO-UHFFFAOYSA-N
XLogP2.11
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
3-ethylsulfanyl-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110558563
3-(4-chlorophenyl)-4-hydroxy-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110581819
3-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571697
1-benzyl-3-(4-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110546480
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110543041
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
3-(4-fluorophenyl)-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110543043
1-(3,5-dimethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110558427

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione (CID 110558554) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is Cn1cc(CCN2C(=O)C(c3ccccc3)=C(N3CCN(CCO)CC3)C2=O)c2ccccc21.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is PXURTTWPJIPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-28-19-21(22-9-5-6-10-23(22)28)11-12-31-26(33)24(20-7-3-2-4-8-20)25(27(31)34)30-15-13-29(14-16-30)17-18-32/h2-10,19,32H,11-18H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 458.56 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(1-methylindol-3-yl)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).