1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid

C13H18INO2 — CID 114604177

IUPAC1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CCC1CCCCC1
InChIInChI=1S/C13H18INO2/c14-11-8-12(13(16)17)15(9-11)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,16,17)
InChIKeyGXEBYURUKFDOES-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.76
Rot. Bonds4

About 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid

1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid (PubChem CID 114604177) has the molecular formula C13H18INO2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
PubChem CID114604177
Molecular FormulaC13H18INO2
Molecular Weight347.20 g/mol
Exact Mass347.04
IUPAC Name1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(I)cn1CCC1CCCCC1
InChIInChI=1S/C13H18INO2/c14-11-8-12(13(16)17)15(9-11)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,16,17)
InChIKeyGXEBYURUKFDOES-UHFFFAOYSA-N
XLogP3.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2-cyclopropylethyl)pyrrole-2-carboxylic acid
CID 114605862
1-(2-fluoroethyl)-4-iodopyrrole-2-carboxylic acid
CID 130504623
4-iodo-1-[(1-methylpyrrolidin-3-yl)methyl]pyrrole-2-carboxylic acid
CID 114604123
4-iodo-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604632
1-cyclooctyl-4-iodopyrrole-2-carboxylic acid
CID 114603756
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
4-iodo-1-(2-methylsulfinylethyl)pyrrole-2-carboxylic acid
CID 114606745
4-iodo-1-[(2-methylcyclopropyl)methyl]pyrrole-2-carboxylic acid
CID 114606643
1-[2-[ethyl(methyl)amino]ethyl]-4-iodopyrrole-2-carboxylic acid
CID 114605102
4-iodo-1-(7-methyloctyl)pyrrole-2-carboxylic acid
CID 107817732
1-(2-cyclopentylethyl)-4-hydroxy-6-oxopyridine-2-carboxylic acid
CID 114207432
4-iodo-1-(3-methylsulfanylbutyl)pyrrole-2-carboxylic acid
CID 114606827

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid (CID 114604177) is 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid is O=C(O)c1cc(I)cn1CCC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid?
The InChIKey is GXEBYURUKFDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2/c14-11-8-12(13(16)17)15(9-11)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,16,17).
What are the key properties of 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid?
1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-4-iodopyrrole-2-carboxylic acid is sourced from PubChem (CID 114604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).