4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid

C24H21N3O4 — CID 70691617

IUPAC4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H21N3O4/c1-16-14-18(24(30)31)4-9-21(16)27-20(8-11-23(28)29)7-10-22(27)17-2-5-19(6-3-17)26-13-12-25-15-26/h2-7,9-10,12-15H,8,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyUDAJYEQFBMVRGE-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.35
Rot. Bonds7

About 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid

4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 70691617) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid
PubChem CID70691617
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H21N3O4/c1-16-14-18(24(30)31)4-9-21(16)27-20(8-11-23(28)29)7-10-22(27)17-2-5-19(6-3-17)26-13-12-25-15-26/h2-7,9-10,12-15H,8,11H2,1H3,(H,28,29)(H,30,31)
InChIKeyUDAJYEQFBMVRGE-UHFFFAOYSA-N
XLogP4.35
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid (CID 70691617) is 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is UDAJYEQFBMVRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16-14-18(24(30)31)4-9-21(16)27-20(8-11-23(28)29)7-10-22(27)17-2-5-19(6-3-17)26-13-12-25-15-26/h2-7,9-10,12-15H,8,11H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid?
4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 415.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-5-(4-imidazol-1-ylphenyl)pyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 70691617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).