5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

C18H22N2O5 — CID 122607973

IUPAC5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNCc1[nH]c(C(=O)O)c(C2CC2)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C18H22N2O5/c19-5-14-16(15(9-1-2-9)17(20-14)18(24)25)11-4-3-10(6-21)12(7-22)13(11)8-23/h3-4,9,20-23H,1-2,5-8,19H2,(H,24,25)
InChIKeyHQAVEZRWZCACDJ-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.19
Rot. Bonds7

About 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 122607973) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID122607973
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNCc1[nH]c(C(=O)O)c(C2CC2)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C18H22N2O5/c19-5-14-16(15(9-1-2-9)17(20-14)18(24)25)11-4-3-10(6-21)12(7-22)13(11)8-23/h3-4,9,20-23H,1-2,5-8,19H2,(H,24,25)
InChIKeyHQAVEZRWZCACDJ-UHFFFAOYSA-N
XLogP1.19
TPSA139.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 122607973) is 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is NCc1[nH]c(C(=O)O)c(C2CC2)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is HQAVEZRWZCACDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c19-5-14-16(15(9-1-2-9)17(20-14)18(24)25)11-4-3-10(6-21)12(7-22)13(11)8-23/h3-4,9,20-23H,1-2,5-8,19H2,(H,24,25).
What are the key properties of 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).