5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

C17H20N2O5 — CID 44718909

IUPAC5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C(=O)c2[nH]c(C(=O)O)c(CC)c2C)c1C
InChIInChI=1S/C17H20N2O5/c1-5-9-7(3)11(18-13(9)16(21)22)15(20)12-8(4)10(6-2)14(19-12)17(23)24/h18-19H,5-6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyPWONXXMKCMFCPI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.71
Rot. Bonds6

About 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 44718909) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID44718909
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C(=O)c2[nH]c(C(=O)O)c(CC)c2C)c1C
InChIInChI=1S/C17H20N2O5/c1-5-9-7(3)11(18-13(9)16(21)22)15(20)12-8(4)10(6-2)14(19-12)17(23)24/h18-19H,5-6H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyPWONXXMKCMFCPI-UHFFFAOYSA-N
XLogP2.71
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid (CID 44718909) is 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c(C(=O)c2[nH]c(C(=O)O)c(CC)c2C)c1C.
What is the InChIKey of 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is PWONXXMKCMFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-5-9-7(3)11(18-13(9)16(21)22)15(20)12-8(4)10(6-2)14(19-12)17(23)24/h18-19H,5-6H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid?
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 44718909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).