1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid

C14H15NO4 — CID 79103442

IUPAC1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2ccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C14H15NO4/c1-18-12-4-3-10(7-13(12)19-2)8-15-6-5-11(9-15)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyNAKDATPFCVIALW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.25
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103442) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103442
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2ccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C14H15NO4/c1-18-12-4-3-10(7-13(12)19-2)8-15-6-5-11(9-15)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyNAKDATPFCVIALW-UHFFFAOYSA-N
XLogP2.25
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79109962
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
CID 121200079
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid (CID 79103442) is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid is COc1ccc(Cn2ccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is NAKDATPFCVIALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-12-4-3-10(7-13(12)19-2)8-15-6-5-11(9-15)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).