1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid

C13H13NO3 — CID 79103341

IUPAC1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2ccc(C(=O)O)c2)c1
InChIInChI=1S/C13H13NO3/c1-17-12-4-2-3-10(7-12)8-14-6-5-11(9-14)13(15)16/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyBSUMXUDPCRMUST-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.24
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid

1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103341) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103341
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
SMILESCOc1cccc(Cn2ccc(C(=O)O)c2)c1
InChIInChI=1S/C13H13NO3/c1-17-12-4-2-3-10(7-12)8-14-6-5-11(9-14)13(15)16/h2-7,9H,8H2,1H3,(H,15,16)
InChIKeyBSUMXUDPCRMUST-UHFFFAOYSA-N
XLogP2.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79105455
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]methanamine
CID 66408417
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
4-acetyl-1-[(3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604202
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
3-(3-methoxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 95456132
1-[(3-methoxyphenyl)methyl]-4-propan-2-ylpiperazine;oxalic acid
CID 17366637
3-[(3-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369981
[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone
CID 70465473
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid (CID 79103341) is 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid is COc1cccc(Cn2ccc(C(=O)O)c2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is BSUMXUDPCRMUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-12-4-2-3-10(7-12)8-14-6-5-11(9-14)13(15)16/h2-7,9H,8H2,1H3,(H,15,16).
What are the key properties of 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid?
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).