1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione

C26H24N4O3 — CID 59007196

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H24N4O3/c1-17-16-29(25(32)18-5-3-2-4-6-18)11-12-30(17)26(33)24(31)21-14-23(28-15-21)19-7-8-22-20(13-19)9-10-27-22/h2-10,13-15,17,27-28H,11-12,16H2,1H3/t17-/m1/s1
InChIKeyJOTOLABMESXGQL-QGZVFWFLSA-N
MW440.50 g/mol
LogP3.72
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione (PubChem CID 59007196) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
PubChem CID59007196
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C26H24N4O3/c1-17-16-29(25(32)18-5-3-2-4-6-18)11-12-30(17)26(33)24(31)21-14-23(28-15-21)19-7-8-22-20(13-19)9-10-27-22/h2-10,13-15,17,27-28H,11-12,16H2,1H3/t17-/m1/s1
InChIKeyJOTOLABMESXGQL-QGZVFWFLSA-N
XLogP3.72
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone
CID 46880773
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-[4-(2-methylphenyl)phenyl]methanone
CID 46880631
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
[(2S)-4-(1H-indole-6-carbonyl)-2-methylpiperazin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 46880495
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 90586727

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione (CID 59007196) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione?
The InChIKey is JOTOLABMESXGQL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-17-16-29(25(32)18-5-3-2-4-6-18)11-12-30(17)26(33)24(31)21-14-23(28-15-21)19-7-8-22-20(13-19)9-10-27-22/h2-10,13-15,17,27-28H,11-12,16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione has a molecular weight of 440.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[5-(1H-indol-5-yl)-1H-pyrrol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59007196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).