2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid

C23H27N3O4 — CID 18434378

IUPAC2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
SMILESCc1ccc(C)n1-c1ccc(C(O)CNCCOc2ccc(CC(=O)O)cc2)cn1
InChIInChI=1S/C23H27N3O4/c1-16-3-4-17(2)26(16)22-10-7-19(14-25-22)21(27)15-24-11-12-30-20-8-5-18(6-9-20)13-23(28)29/h3-10,14,21,24,27H,11-13,15H2,1-2H3,(H,28,29)
InChIKeySYWYHVKJNBHIOI-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.82
Rot. Bonds10

About 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid

2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 18434378) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
PubChem CID18434378
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
SMILESCc1ccc(C)n1-c1ccc(C(O)CNCCOc2ccc(CC(=O)O)cc2)cn1
InChIInChI=1S/C23H27N3O4/c1-16-3-4-17(2)26(16)22-10-7-19(14-25-22)21(27)15-24-11-12-30-20-8-5-18(6-9-20)13-23(28)29/h3-10,14,21,24,27H,11-13,15H2,1-2H3,(H,28,29)
InChIKeySYWYHVKJNBHIOI-UHFFFAOYSA-N
XLogP2.82
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 59970246
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 69221688
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
2-[4-[2-[(2-acetyloxy-2-phenylethyl)amino]ethoxy]phenyl]acetic acid
CID 18997241
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 59713514
2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide
CID 142973055
N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69222896
1-(6-chloro-3-pyridinyl)-2-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]ethylamino]ethanol
CID 20636847
4-[[[2-[3-[(2R)-2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-(2-phenylmethoxyethyl)benzamide
CID 69115407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid (CID 18434378) is 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid is Cc1ccc(C)n1-c1ccc(C(O)CNCCOc2ccc(CC(=O)O)cc2)cn1.
What is the InChIKey of 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The InChIKey is SYWYHVKJNBHIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16-3-4-17(2)26(16)22-10-7-19(14-25-22)21(27)15-24-11-12-30-20-8-5-18(6-9-20)13-23(28)29/h3-10,14,21,24,27H,11-13,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 409.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 18434378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).