5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid

C18H21ClN2O3 — CID 119235006

IUPAC5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-12-10-16(18(24)20-9-4-3-8-17(22)23)13(2)21(12)15-7-5-6-14(19)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyOKWRIDYDAZYQTJ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.73
Rot. Bonds7

About 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid

5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid (PubChem CID 119235006) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
PubChem CID119235006
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-12-10-16(18(24)20-9-4-3-8-17(22)23)13(2)21(12)15-7-5-6-14(19)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyOKWRIDYDAZYQTJ-UHFFFAOYSA-N
XLogP3.73
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
1-(3-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120947653
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
CID 119353000
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
1-(3-chlorophenyl)-2,5-dimethyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrrole-3-carboxamide
CID 56586091
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid (CID 119235006) is 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid is Cc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
The InChIKey is OKWRIDYDAZYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-12-10-16(18(24)20-9-4-3-8-17(22)23)13(2)21(12)15-7-5-6-14(19)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid?
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid has a molecular weight of 348.83 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119235006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).