3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile

C23H20N4O4 — CID 44573588

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
SMILESCOc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20N4O4/c1-31-18-8-7-16(13-24)20-19(18)17(14-25-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,14,25H,9-12H2,1H3
InChIKeyRNMYUFIGZVGQLQ-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.22
Rot. Bonds4

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile (PubChem CID 44573588) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
PubChem CID44573588
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile
SMILESCOc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C23H20N4O4/c1-31-18-8-7-16(13-24)20-19(18)17(14-25-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,14,25H,9-12H2,1H3
InChIKeyRNMYUFIGZVGQLQ-UHFFFAOYSA-N
XLogP2.22
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.22
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 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile (CID 44573588) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile is COc1ccc(C#N)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile?
The InChIKey is RNMYUFIGZVGQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-31-18-8-7-16(13-24)20-19(18)17(14-25-20)21(28)23(30)27-11-9-26(10-12-27)22(29)15-5-3-2-4-6-15/h2-8,14,25H,9-12H2,1H3.
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile has a molecular weight of 416.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carbonitrile is sourced from PubChem (CID 44573588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).