1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione

C26H23N3O5 — CID 127047390

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1cc(-c2ccco2)cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C26H23N3O5/c1-33-22-15-18(21-8-5-13-34-21)14-20-23(22)19(16-27-20)24(30)26(32)29-11-9-28(10-12-29)25(31)17-6-3-2-4-7-17/h2-8,13-16,27H,9-12H2,1H3
InChIKeyGRMVZBHMTKEADK-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 127047390) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
PubChem CID127047390
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione
SMILESCOc1cc(-c2ccco2)cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C26H23N3O5/c1-33-22-15-18(21-8-5-13-34-21)14-20-23(22)19(16-27-20)24(30)26(32)29-11-9-28(10-12-29)25(31)17-6-3-2-4-7-17/h2-8,13-16,27H,9-12H2,1H3
InChIKeyGRMVZBHMTKEADK-UHFFFAOYSA-N
XLogP3.60
TPSA95.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione (CID 127047390) is 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione is COc1cc(-c2ccco2)cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?
The InChIKey is GRMVZBHMTKEADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-33-22-15-18(21-8-5-13-34-21)14-20-23(22)19(16-27-20)24(30)26(32)29-11-9-28(10-12-29)25(31)17-6-3-2-4-7-17/h2-8,13-16,27H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 457.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[6-(furan-2-yl)-4-methoxy-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 127047390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).