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

C19H22N2O3 — CID 3678041

IUPACmethyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CC
InChIInChI=1S/C19H22N2O3/c1-5-11-21-12(3)16(18(20)22)17(15(21)6-2)13-7-9-14(10-8-13)19(23)24-4/h5,7-10H,1,6,11H2,2-4H3,(H2,20,22)
InChIKeySHBGUCOIBNJWBU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.10
Rot. Bonds6

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

methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate (PubChem CID 3678041) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
PubChem CID3678041
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate
SMILESC=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CC
InChIInChI=1S/C19H22N2O3/c1-5-11-21-12(3)16(18(20)22)17(15(21)6-2)13-7-9-14(10-8-13)19(23)24-4/h5,7-10H,1,6,11H2,2-4H3,(H2,20,22)
InChIKeySHBGUCOIBNJWBU-UHFFFAOYSA-N
XLogP3.10
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-carbamoyl-2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)benzoate
CID 3549539
5-ethyl-4-(4-methoxyphenyl)-2-methyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3696850
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013
5-butyl-2-methyl-4-(4-methylphenyl)-1-prop-2-enylpyrrole-3-carboxamide
CID 3766755
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-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3861988
5-ethyl-4-(3-fluorophenyl)-2-methyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3571348
4-[4-(dimethylamino)phenyl]-2-methyl-5-pentyl-1-prop-2-enylpyrrole-3-carboxamide
CID 3340286
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The IUPAC name of methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate (CID 3678041) is methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The canonical SMILES for methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate is C=CCn1c(C)c(C(N)=O)c(-c2ccc(C(=O)OC)cc2)c1CC.
What is the InChIKey of methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate?
The InChIKey is SHBGUCOIBNJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-11-21-12(3)16(18(20)22)17(15(21)6-2)13-7-9-14(10-8-13)19(23)24-4/h5,7-10H,1,6,11H2,2-4H3,(H2,20,22).
What are the key properties of methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate?
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.10, 6 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-ethyl-5-methyl-1-prop-2-enylpyrrol-3-yl)benzoate is sourced from PubChem (CID 3678041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).