5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

C17H22ClN3O5 — CID 122607876

About 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid

5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 122607876) has the molecular formula C17H22ClN3O5 and a molecular weight of 383.83 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
• PubChem CID: 122607876
• Molecular Formula: C17H22ClN3O5
• Molecular Weight: 383.83 g/mol
• Exact Mass: 383.12
• IUPAC Name: 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
• SMILES: NCCNCc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO
• InChI: InChI=1S/C17H22ClN3O5/c18-15-14(13(5-20-4-3-19)21-16(15)17(25)26)10-2-1-9(6-22)11(7-23)12(10)8-24/h1-2,20-24H,3-8,19H2,(H,25,26)
• InChIKey: AANVWBFZXROBCM-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.83
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 122607876) is 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is NCCNCc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO.

What is the InChIKey of 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?

The InChIKey is AANVWBFZXROBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5/c18-15-14(13(5-20-4-3-19)21-16(15)17(25)26)10-2-1-9(6-22)11(7-23)12(10)8-24/h1-2,20-24H,3-8,19H2,(H,25,26).

What are the key properties of 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?

5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 383.83 g/mol, XLogP of 0.56, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).