3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

C22H24N2O3 — CID 1317008

IUPAC3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-23(2)17-6-8-18(9-7-17)24-19(11-15-22(25)26)10-14-21(24)16-4-12-20(27-3)13-5-16/h4-10,12-14H,11,15H2,1-3H3,(H,25,26)
InChIKeyNCXCUNNOQJFYRA-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.24
Rot. Bonds7

About 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1317008) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1317008
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C22H24N2O3/c1-23(2)17-6-8-18(9-7-17)24-19(11-15-22(25)26)10-14-21(24)16-4-12-20(27-3)13-5-16/h4-10,12-14H,11,15H2,1-3H3,(H,25,26)
InChIKeyNCXCUNNOQJFYRA-UHFFFAOYSA-N
XLogP4.24
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
3-[5-(4-Methoxy-phenyl)-1-ureido-1H-pyrrol-2-yl]-propionic acid
CID 894259
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
6-[4-(4-Dimethylamino-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10024190
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-(4-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 11741184
3-[1-(4-Carbamoyl-2-methyl-phenyl)-5-(4-methoxy-phenyl)-1H-pyrrol-2-yl]-propanoic acid
CID 46174362
3-[1-[4-Carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180878
3-[1-(4-Carbamoyl-2-fluorophenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180954

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1317008) is 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is NCXCUNNOQJFYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-23(2)17-6-8-18(9-7-17)24-19(11-15-22(25)26)10-14-21(24)16-4-12-20(27-3)13-5-16/h4-10,12-14H,11,15H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1317008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).