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

C23H30N2O3 — CID 3861988

IUPACmethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(C)(C)C)cc2)c1CCC(=O)OC
InChIInChI=1S/C23H30N2O3/c1-7-14-25-15(2)20(22(24)27)21(18(25)12-13-19(26)28-6)16-8-10-17(11-9-16)23(3,4)5/h7-11H,1,12-14H2,2-6H3,(H2,24,27)
InChIKeyNNCIREFJRVPZMV-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.15
Rot. Bonds7

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

methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate (PubChem CID 3861988) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
PubChem CID3861988
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(C)(C)C)cc2)c1CCC(=O)OC
InChIInChI=1S/C23H30N2O3/c1-7-14-25-15(2)20(22(24)27)21(18(25)12-13-19(26)28-6)16-8-10-17(11-9-16)23(3,4)5/h7-11H,1,12-14H2,2-6H3,(H2,24,27)
InChIKeyNNCIREFJRVPZMV-UHFFFAOYSA-N
XLogP4.15
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate 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 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3741633
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate
CID 3685626
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
5-ethyl-4-(4-methoxyphenyl)-2-methyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3696850
methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3549539
4-[4-(dimethylamino)phenyl]-2-methyl-5-pentyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3340286
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
4-(4-tert-butylphenyl)-1-[(2-methoxyphenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3740985
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate (CID 3861988) is methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate is C=CCn1c(C)c(C(N)=O)c(-c2ccc(C(C)(C)C)cc2)c1CCC(=O)OC.
What is the InChIKey of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
The InChIKey is NNCIREFJRVPZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-7-14-25-15(2)20(22(24)27)21(18(25)12-13-19(26)28-6)16-8-10-17(11-9-16)23(3,4)5/h7-11H,1,12-14H2,2-6H3,(H2,24,27).
What are the key properties of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate?
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate has a molecular weight of 382.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3861988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).