4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid

C14H14BrNO3 — CID 106262468

IUPAC4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid
SMILESCOc1ccccc1CCn1cc(Br)cc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-19-13-5-3-2-4-10(13)6-7-16-9-11(15)8-12(16)14(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyBRSCXOLHSMDNEJ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.20
Rot. Bonds5

About 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid

4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 106262468) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid
PubChem CID106262468
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid
SMILESCOc1ccccc1CCn1cc(Br)cc1C(=O)O
InChIInChI=1S/C14H14BrNO3/c1-19-13-5-3-2-4-10(13)6-7-16-9-11(15)8-12(16)14(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyBRSCXOLHSMDNEJ-UHFFFAOYSA-N
XLogP3.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-[2-(2-methoxyethoxy)ethyl]pyrrole-2-carboxylic acid
CID 114604802
1-[2-(2-methoxyphenyl)ethyl]-2,5-dimethylpyrrole
CID 113219800
4-bromo-1-cyclopropyl-N-[(2-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 43640775
5-bromo-2-[2-(2-methoxyphenyl)ethylamino]pyridine-3-carboxylic acid
CID 106261575
2-[2-(2-methoxyphenyl)ethylsulfanyl]acetic acid
CID 94768509
2-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]ethanol
CID 94276618
4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
4-bromo-2-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367362
2-[[4-[2-(2-methoxyphenyl)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106262014
4-bromo-N-[(2-ethylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 64694880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid (CID 106262468) is 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid is COc1ccccc1CCn1cc(Br)cc1C(=O)O.
What is the InChIKey of 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid?
The InChIKey is BRSCXOLHSMDNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-19-13-5-3-2-4-10(13)6-7-16-9-11(15)8-12(16)14(17)18/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid?
4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(2-methoxyphenyl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 106262468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).