methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate

C19H23ClN2O3 — CID 3675838

IUPACmethyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(Cl)cc2)c(C(N)=O)c(C)n1C(C)C
InChIInChI=1S/C19H23ClN2O3/c1-11(2)22-12(3)17(19(21)24)18(13-5-7-14(20)8-6-13)15(22)9-10-16(23)25-4/h5-8,11H,9-10H2,1-4H3,(H2,21,24)
InChIKeyZQAKOZUOTRUNIX-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.90
Rot. Bonds6

About methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate (PubChem CID 3675838) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate
PubChem CID3675838
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Namemethyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(Cl)cc2)c(C(N)=O)c(C)n1C(C)C
InChIInChI=1S/C19H23ClN2O3/c1-11(2)22-12(3)17(19(21)24)18(13-5-7-14(20)8-6-13)15(22)9-10-16(23)25-4/h5-8,11H,9-10H2,1-4H3,(H2,21,24)
InChIKeyZQAKOZUOTRUNIX-UHFFFAOYSA-N
XLogP3.90
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-2-methyl-1-propan-2-yl-5-propylpyrrole-3-carboxamide
CID 3832600
2-methyl-5-pentyl-4-(4-phenylphenyl)-1-propan-2-ylpyrrole-3-carboxamide
CID 4992439
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
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate
CID 3685626
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
4-(4-chlorophenyl)-5-ethyl-1-[2-(4-hydroxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3863874
methyl 3-[4-carbamoyl-1-cyclopropyl-5-methyl-3-(4-pyrrolidin-1-ylphenyl)pyrrol-2-yl]propanoate
CID 3836286
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3591611

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate (CID 3675838) is methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(Cl)cc2)c(C(N)=O)c(C)n1C(C)C.
What is the InChIKey of methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate?
The InChIKey is ZQAKOZUOTRUNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-11(2)22-12(3)17(19(21)24)18(13-5-7-14(20)8-6-13)15(22)9-10-16(23)25-4/h5-8,11H,9-10H2,1-4H3,(H2,21,24).
What are the key properties of methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate has a molecular weight of 362.86 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3675838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).