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

C14H15ClN2O5 — CID 122607815

IUPAC5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C14H15ClN2O5/c15-11-10(13(16)17-12(11)14(21)22)7-2-1-6(3-18)8(4-19)9(7)5-20/h1-2,17-20H,3-5,16H2,(H,21,22)
InChIKeyAOZGOQDYCQWDNT-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.09
Rot. Bonds5

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

5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 122607815) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID122607815
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESNc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C14H15ClN2O5/c15-11-10(13(16)17-12(11)14(21)22)7-2-1-6(3-18)8(4-19)9(7)5-20/h1-2,17-20H,3-5,16H2,(H,21,22)
InChIKeyAOZGOQDYCQWDNT-UHFFFAOYSA-N
XLogP1.09
TPSA139.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.74
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607876
3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607824
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607973
ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 159001696
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
5-(aminomethyl)-3-[cyclopropyl(hydroxy)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607960
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 162019898

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 122607815) is 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is Nc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is AOZGOQDYCQWDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-11-10(13(16)17-12(11)14(21)22)7-2-1-6(3-18)8(4-19)9(7)5-20/h1-2,17-20H,3-5,16H2,(H,21,22).
What are the key properties of 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 326.74 g/mol, XLogP of 1.09, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).