methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

C25H23N3O2 — CID 56988807

IUPACmethyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3ncccn3)cc2)c2ccc[nH]2)c1
InChIInChI=1S/C25H23N3O2/c1-30-24(29)17-19-5-2-6-21(15-19)22(23-7-3-12-26-23)16-18-8-10-20(11-9-18)25-27-13-4-14-28-25/h2-15,22,26H,16-17H2,1H3
InChIKeyOXXZVHXLPYASLB-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.56
Rot. Bonds7

About methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate

methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (PubChem CID 56988807) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
PubChem CID56988807
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Namemethyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(Cc2ccc(-c3ncccn3)cc2)c2ccc[nH]2)c1
InChIInChI=1S/C25H23N3O2/c1-30-24(29)17-19-5-2-6-21(15-19)22(23-7-3-12-26-23)16-18-8-10-20(11-9-18)25-27-13-4-14-28-25/h2-15,22,26H,16-17H2,1H3
InChIKeyOXXZVHXLPYASLB-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate (CID 56988807) is methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is COC(=O)Cc1cccc(C(Cc2ccc(-c3ncccn3)cc2)c2ccc[nH]2)c1.
What is the InChIKey of methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
The InChIKey is OXXZVHXLPYASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-30-24(29)17-19-5-2-6-21(15-19)22(23-7-3-12-26-23)16-18-8-10-20(11-9-18)25-27-13-4-14-28-25/h2-15,22,26H,16-17H2,1H3.
What are the key properties of methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate?
methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate has a molecular weight of 397.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(4-pyrimidin-2-ylphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetate is sourced from PubChem (CID 56988807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).