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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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).