2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid

C22H16BrN3O5 — CID 168547572

IUPAC2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O5/c1-31-22(30)20-18(25)14(10-24)11-26(20)19-13(9-17(27)28)3-2-4-16(19)21(29)12-5-7-15(23)8-6-12/h2-8,11H,9,25H2,1H3,(H,27,28)
InChIKeyYIWGKVXFUZCZCA-UHFFFAOYSA-N
MW482.29 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid

2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid (PubChem CID 168547572) has the molecular formula C22H16BrN3O5 and a molecular weight of 482.29 g/mol. Its IUPAC name is 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid
PubChem CID168547572
Molecular FormulaC22H16BrN3O5
Molecular Weight482.29 g/mol
Exact Mass481.03
IUPAC Name2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O5/c1-31-22(30)20-18(25)14(10-24)11-26(20)19-13(9-17(27)28)3-2-4-16(19)21(29)12-5-7-15(23)8-6-12/h2-8,11H,9,25H2,1H3,(H,27,28)
InChIKeyYIWGKVXFUZCZCA-UHFFFAOYSA-N
XLogP3.34
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid with MolForge

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Related Compounds

methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-1-[4-bromo-2-fluoro-6-(methylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550122
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid (CID 168547572) is 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid is COC(=O)c1c(N)c(C#N)cn1-c1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid?
The InChIKey is YIWGKVXFUZCZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O5/c1-31-22(30)20-18(25)14(10-24)11-26(20)19-13(9-17(27)28)3-2-4-16(19)21(29)12-5-7-15(23)8-6-12/h2-8,11H,9,25H2,1H3,(H,27,28).
What are the key properties of 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid?
2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid has a molecular weight of 482.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-(4-bromobenzoyl)phenyl]acetic acid is sourced from PubChem (CID 168547572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).