3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C20H16N2O2 — CID 118078053

IUPAC3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESNCc1cccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)c1
InChIInChI=1S/C20H16N2O2/c21-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)22-11-1-2-12-22/h1-8,11-13H,14,21H2,(H,23,24)
InChIKeyIONHMTGQRSGBPE-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.03
Rot. Bonds3

About 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078053) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID118078053
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESNCc1cccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)c1
InChIInChI=1S/C20H16N2O2/c21-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)22-11-1-2-12-22/h1-8,11-13H,14,21H2,(H,23,24)
InChIKeyIONHMTGQRSGBPE-UHFFFAOYSA-N
XLogP3.03
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
CID 118078065
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
[3-(2-cyclopropylethynyl)phenyl]methanamine
CID 122242647
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 118078053) is 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is NCc1cccc(C#Cc2cccc(C(=O)O)c2-n2cccc2)c1.
What is the InChIKey of 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is IONHMTGQRSGBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c21-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)22-11-1-2-12-22/h1-8,11-13H,14,21H2,(H,23,24).
What are the key properties of 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 316.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).