methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate

C18H20N2O3 — CID 3549539

IUPACmethyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C18H20N2O3/c1-5-10-20-11(2)15(16(12(20)3)17(19)21)13-6-8-14(9-7-13)18(22)23-4/h5-9H,1,10H2,2-4H3,(H2,19,21)
InChIKeySQCSFODMPQIWMH-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.84
Rot. Bonds5

About methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate

methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate (PubChem CID 3549539) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
PubChem CID3549539
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C18H20N2O3/c1-5-10-20-11(2)15(16(12(20)3)17(19)21)13-6-8-14(9-7-13)18(22)23-4/h5-9H,1,10H2,2-4H3,(H2,19,21)
InChIKeySQCSFODMPQIWMH-UHFFFAOYSA-N
XLogP2.84
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3678041
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
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-prop-2-enylpyrrol-2-yl]propanoate
CID 3741633
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3861988
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
4-[4-(dimethylamino)phenyl]-2-methyl-5-pentyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3340286
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
CID 3854944

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The IUPAC name of methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate (CID 3549539) is methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The canonical SMILES for methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate is C=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1C.
What is the InChIKey of methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The InChIKey is SQCSFODMPQIWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-5-10-20-11(2)15(16(12(20)3)17(19)21)13-6-8-14(9-7-13)18(22)23-4/h5-9H,1,10H2,2-4H3,(H2,19,21).
What are the key properties of methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate?
methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate has a molecular weight of 312.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate is sourced from PubChem (CID 3549539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).