methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate

C25H26N2O3 — CID 3853015

IUPACmethyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(-c3ccccc3)cc2)c1CCC(=O)OC
InChIInChI=1S/C25H26N2O3/c1-4-16-27-17(2)23(25(26)29)24(21(27)14-15-22(28)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3,(H2,26,29)
InChIKeyIZJSSGQGBBIZJP-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.52
Rot. Bonds8

About methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate (PubChem CID 3853015) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
PubChem CID3853015
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(-c3ccccc3)cc2)c1CCC(=O)OC
InChIInChI=1S/C25H26N2O3/c1-4-16-27-17(2)23(25(26)29)24(21(27)14-15-22(28)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3,(H2,26,29)
InChIKeyIZJSSGQGBBIZJP-UHFFFAOYSA-N
XLogP4.52
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate (CID 3853015) is methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate is C=CCn1c(C)c(C(N)=O)c(-c2ccc(-c3ccccc3)cc2)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate?
The InChIKey is IZJSSGQGBBIZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-4-16-27-17(2)23(25(26)29)24(21(27)14-15-22(28)30-3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3,(H2,26,29).
What are the key properties of methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate has a molecular weight of 402.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3853015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).