[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C26H27N3O6 — CID 16595774

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O6/c1-16-17(2)29(19-9-7-6-8-10-19)26(20(16)14-27)28-23(30)15-35-24(31)13-18-11-21(32-3)25(34-5)22(12-18)33-4/h6-12H,13,15H2,1-5H3,(H,28,30)
InChIKeyWWHCZTVDIZSWKD-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.72
Rot. Bonds9

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 16595774) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID16595774
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27N3O6/c1-16-17(2)29(19-9-7-6-8-10-19)26(20(16)14-27)28-23(30)15-35-24(31)13-18-11-21(32-3)25(34-5)22(12-18)33-4/h6-12H,13,15H2,1-5H3,(H,28,30)
InChIKeyWWHCZTVDIZSWKD-UHFFFAOYSA-N
XLogP3.72
TPSA111.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 16591424
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 16593539
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 16599858
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55493292
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 16600950
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46508076
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 27277330

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 16595774) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is WWHCZTVDIZSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-16-17(2)29(19-9-7-6-8-10-19)26(20(16)14-27)28-23(30)15-35-24(31)13-18-11-21(32-3)25(34-5)22(12-18)33-4/h6-12H,13,15H2,1-5H3,(H,28,30).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 477.52 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 16595774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).