1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid

C18H23NO2 — CID 84755993

IUPAC1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)ccn1Cc1ccc(C)cc1
InChIInChI=1S/C18H23NO2/c1-4-15(5-2)17-16(18(20)21)10-11-19(17)12-14-8-6-13(3)7-9-14/h6-11,15H,4-5,12H2,1-3H3,(H,20,21)
InChIKeyNVRWGTNHGIRIHO-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.45
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid

1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid (PubChem CID 84755993) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
PubChem CID84755993
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
SMILESCCC(CC)c1c(C(=O)O)ccn1Cc1ccc(C)cc1
InChIInChI=1S/C18H23NO2/c1-4-15(5-2)17-16(18(20)21)10-11-19(17)12-14-8-6-13(3)7-9-14/h6-11,15H,4-5,12H2,1-3H3,(H,20,21)
InChIKeyNVRWGTNHGIRIHO-UHFFFAOYSA-N
XLogP4.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxypropyl)-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84756015
2-pentan-3-yl-1-prop-2-ynylpyrrole-3-carboxylic acid
CID 84756020
1-[(4-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756069
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 84618057
1-benzyl-2-propylpyrrole-3-carboxylic acid
CID 84755817
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
CID 84618010
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
3-hydroxy-2-methyl-1-[(4-methylphenyl)methyl]pyridin-4-one
CID 10561391
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
CID 82361350
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
N-[[2-methyl-1-[(4-methylphenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 114196044

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid (CID 84755993) is 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid is CCC(CC)c1c(C(=O)O)ccn1Cc1ccc(C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid?
The InChIKey is NVRWGTNHGIRIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-15(5-2)17-16(18(20)21)10-11-19(17)12-14-8-6-13(3)7-9-14/h6-11,15H,4-5,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid?
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84755993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).