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

C20H24N2O4 — CID 3741633

IUPACmethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(OC)cc2)c1CCC(=O)OC
InChIInChI=1S/C20H24N2O4/c1-5-12-22-13(2)18(20(21)24)19(16(22)10-11-17(23)26-4)14-6-8-15(25-3)9-7-14/h5-9H,1,10-12H2,2-4H3,(H2,21,24)
InChIKeyBPZXQEJNFJLCQD-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.86
Rot. Bonds8

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

methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate (PubChem CID 3741633) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
PubChem CID3741633
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(OC)cc2)c1CCC(=O)OC
InChIInChI=1S/C20H24N2O4/c1-5-12-22-13(2)18(20(21)24)19(16(22)10-11-17(23)26-4)14-6-8-15(25-3)9-7-14/h5-9H,1,10-12H2,2-4H3,(H2,21,24)
InChIKeyBPZXQEJNFJLCQD-UHFFFAOYSA-N
XLogP2.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3861988
5-ethyl-4-(4-methoxyphenyl)-2-methyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3696850
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3678041
methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3549539
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
1-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3766380
methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate
CID 3675838

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate (CID 3741633) is methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate is C=CCn1c(C)c(C(N)=O)c(-c2ccc(OC)cc2)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The InChIKey is BPZXQEJNFJLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-12-22-13(2)18(20(21)24)19(16(22)10-11-17(23)26-4)14-6-8-15(25-3)9-7-14/h5-9H,1,10-12H2,2-4H3,(H2,21,24).
What are the key properties of methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate has a molecular weight of 356.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3741633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).