3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate

C20H17BrNO3- — CID 6977888

IUPAC3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCOc1ccccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1
InChIKeyGCBFIGSJIVQLGN-UHFFFAOYSA-M
MW399.26 g/mol
LogP3.60
Rot. Bonds6

About 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate

3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 6977888) has the molecular formula C20H17BrNO3- and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
PubChem CID6977888
Molecular FormulaC20H17BrNO3-
Molecular Weight399.26 g/mol
Exact Mass398.04
IUPAC Name3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCOc1ccccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1
InChIKeyGCBFIGSJIVQLGN-UHFFFAOYSA-M
XLogP3.60
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 7111572
4-[1-(2-methoxyphenyl)-5-phenylpyrrol-2-yl]but-1-en-2-ol
CID 167585397
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 6974962
3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 6980216
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
N-[4-(4-bromophenyl)-3-(2-methoxyphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 2131757
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
3-[1-(4-ethoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoate
CID 6981494
sodium 3-(2-methoxyphenyl)propanoate
CID 141006192
3-[1-(4-methoxyphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708056
3-[5-(4-bromophenyl)-1-(4-cyano-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 58305694

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate (CID 6977888) is 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate is COc1ccccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate?
The InChIKey is GCBFIGSJIVQLGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18BrNO3/c1-25-19-5-3-2-4-18(19)22-16(11-13-20(23)24)10-12-17(22)14-6-8-15(21)9-7-14/h2-10,12H,11,13H2,1H3,(H,23,24)/p-1.
What are the key properties of 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate?
3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 399.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 6977888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).