2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid

C17H20N2O3 — CID 69124005

IUPAC2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C17H20N2O3/c1-10(2)18-16(20)13-7-5-6-8-15(13)19-11(3)9-14(12(19)4)17(21)22/h5-10H,1-4H3,(H,18,20)(H,21,22)
InChIKeyWQWVODINEBCRKO-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.93
Rot. Bonds4

About 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 69124005) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID69124005
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C17H20N2O3/c1-10(2)18-16(20)13-7-5-6-8-15(13)19-11(3)9-14(12(19)4)17(21)22/h5-10H,1-4H3,(H,18,20)(H,21,22)
InChIKeyWQWVODINEBCRKO-UHFFFAOYSA-N
XLogP2.93
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-(2-propan-2-yloxyphenyl)pyrrole-3-carboxylic acid
CID 82134559
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
CID 119347913
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
1-(3-chloro-2-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28968682
2,5-dimethyl-1-(2-methylphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 95040746
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801
1-[2-(3,3-dimethylbut-1-enyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123883
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 56581097

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid (CID 69124005) is 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(=O)NC(C)C.
What is the InChIKey of 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is WQWVODINEBCRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-10(2)18-16(20)13-7-5-6-8-15(13)19-11(3)9-14(12(19)4)17(21)22/h5-10H,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 69124005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).