2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid

C15H15BrN2O3 — CID 79321937

IUPAC2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-17(9-11-4-2-5-12(16)8-11)15(21)13-6-3-7-18(13)10-14(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyPZLHLIFZULXRPK-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.61
Rot. Bonds5

About 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79321937) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79321937
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)c1cccn1CC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-17(9-11-4-2-5-12(16)8-11)15(21)13-6-3-7-18(13)10-14(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyPZLHLIFZULXRPK-UHFFFAOYSA-N
XLogP2.61
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[ethyl(methyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79324864
N-[(4-bromophenyl)methyl]-1-ethyl-N-methylpyrrole-2-carboxamide
CID 61415884
4-amino-N-[(3-bromophenyl)methyl]-N-methyl-1-propylpyrrole-2-carboxamide
CID 61140816
2-bromo-N-[(3-bromophenyl)methyl]-5-fluoro-N-methylbenzamide
CID 60736552
1-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324059
2-bromo-N-[(3-bromophenyl)methyl]-N,3-dimethylbenzamide
CID 107982324
3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
CID 54916014
N-[(3-bromophenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 104626014
2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
CID 79263968
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
2-bromo-N-[(3-bromophenyl)methyl]-N-methylfuran-3-carboxamide
CID 106852279
N-[(3-bromophenyl)methyl]-3-hydroxy-N,4-dimethylbenzamide
CID 61416207

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid (CID 79321937) is 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid is CN(Cc1cccc(Br)c1)C(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is PZLHLIFZULXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-17(9-11-4-2-5-12(16)8-11)15(21)13-6-3-7-18(13)10-14(19)20/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 351.20 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl-methylcarbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79321937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).