[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate

C26H26N4O6 — CID 77404398

IUPAC[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12
InChIInChI=1S/C26H26N4O6/c1-16-14-29(25(34)18-7-4-3-5-8-18)11-12-30(16)26(35)24(33)20-13-27-23-19(20)9-6-10-21(23)28-22(32)15-36-17(2)31/h3-10,13,16,27H,11-12,14-15H2,1-2H3,(H,28,32)
InChIKeyIFIFOUYUACXGME-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.23
Rot. Bonds6

About [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate

[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate (PubChem CID 77404398) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate
PubChem CID77404398
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12
InChIInChI=1S/C26H26N4O6/c1-16-14-29(25(34)18-7-4-3-5-8-18)11-12-30(16)26(35)24(33)20-13-27-23-19(20)9-6-10-21(23)28-22(32)15-36-17(2)31/h3-10,13,16,27H,11-12,14-15H2,1-2H3,(H,28,32)
InChIKeyIFIFOUYUACXGME-UHFFFAOYSA-N
XLogP2.23
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate (CID 77404398) is [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12.
What is the InChIKey of [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate?
The InChIKey is IFIFOUYUACXGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-16-14-29(25(34)18-7-4-3-5-8-18)11-12-30(16)26(35)24(33)20-13-27-23-19(20)9-6-10-21(23)28-22(32)15-36-17(2)31/h3-10,13,16,27H,11-12,14-15H2,1-2H3,(H,28,32).
What are the key properties of [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate?
[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate has a molecular weight of 490.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 77404398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).