2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid

C16H17NO4 — CID 3235924

IUPAC2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C
InChIInChI=1S/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyBNYIGLLVRXMHSH-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.72
Rot. Bonds5

About 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid

2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid (PubChem CID 3235924) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid
PubChem CID3235924
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C
InChIInChI=1S/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyBNYIGLLVRXMHSH-UHFFFAOYSA-N
XLogP2.72
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
Dimethyl 5-(3-formyl-2,5-dimethyl-pyrrol-1-YL)benzene-1,3-dicarboxylate
CID 2064128
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoate
CID 818779
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester
CID 882513
8-ethoxy-1,3-dimethyl-2-(2-oxo-2-phenylethyl)cyclohepta[c]pyrrol-4(2H)-one
CID 907804
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid (CID 3235924) is 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid is CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C.
What is the InChIKey of 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid?
The InChIKey is BNYIGLLVRXMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-21-16(20)13-9-14(12-7-5-4-6-8-12)17(11(13)2)10-15(18)19/h4-9H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid?
2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 3235924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).