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

C17H21ClN2O5 — CID 122607824

IUPAC3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCCCNc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H21ClN2O5/c1-2-5-19-16-13(14(18)15(20-16)17(24)25)10-4-3-9(6-21)11(7-22)12(10)8-23/h3-4,19-23H,2,5-8H2,1H3,(H,24,25)
InChIKeyJYXITZLWKXJFON-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.33
Rot. Bonds8

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

3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 122607824) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID122607824
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCCCNc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C17H21ClN2O5/c1-2-5-19-16-13(14(18)15(20-16)17(24)25)10-4-3-9(6-21)11(7-22)12(10)8-23/h3-4,19-23H,2,5-8H2,1H3,(H,24,25)
InChIKeyJYXITZLWKXJFON-UHFFFAOYSA-N
XLogP2.33
TPSA125.81 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607815
5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607876
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 159001696
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
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
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607973
3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122607865

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid (CID 122607824) is 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is CCCNc1[nH]c(C(=O)O)c(Cl)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is JYXITZLWKXJFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-2-5-19-16-13(14(18)15(20-16)17(24)25)10-4-3-9(6-21)11(7-22)12(10)8-23/h3-4,19-23H,2,5-8H2,1H3,(H,24,25).
What are the key properties of 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid?
3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 122607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).