1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione

C23H23N3O4 — CID 6481398

IUPAC1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione
SMILESCOc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-6-4-3-5-7-16)10-11-26(15)23(29)21(27)20-12-17-8-9-18(30-2)13-19(17)24-20/h3-9,12-13,15,24H,10-11,14H2,1-2H3
InChIKeyKDBRQRUZNGTCIF-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.73
Rot. Bonds4

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione (PubChem CID 6481398) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione
PubChem CID6481398
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione
SMILESCOc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)[nH]c2c1
InChIInChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-6-4-3-5-7-16)10-11-26(15)23(29)21(27)20-12-17-8-9-18(30-2)13-19(17)24-20/h3-9,12-13,15,24H,10-11,14H2,1-2H3
InChIKeyKDBRQRUZNGTCIF-UHFFFAOYSA-N
XLogP2.73
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione (CID 6481398) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione is COc1ccc2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)[nH]c2c1.
What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione?
The InChIKey is KDBRQRUZNGTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-14-25(22(28)16-6-4-3-5-7-16)10-11-26(15)23(29)21(27)20-12-17-8-9-18(30-2)13-19(17)24-20/h3-9,12-13,15,24H,10-11,14H2,1-2H3.
What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione?
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione has a molecular weight of 405.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-methoxy-1H-indol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 6481398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).