4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid

C15H16INO2 — CID 114604705

IUPAC4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(CCc1ccccc1)n1cc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO2/c1-11(7-8-12-5-3-2-4-6-12)17-10-13(16)9-14(17)15(18)19/h2-6,9-11H,7-8H2,1H3,(H,18,19)
InChIKeyBIHNCVXDLRNJAY-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.98
Rot. Bonds5

About 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid

4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604705) has the molecular formula C15H16INO2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604705
Molecular FormulaC15H16INO2
Molecular Weight369.20 g/mol
Exact Mass369.02
IUPAC Name4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid
SMILESCC(CCc1ccccc1)n1cc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO2/c1-11(7-8-12-5-3-2-4-6-12)17-10-13(16)9-14(17)15(18)19/h2-6,9-11H,7-8H2,1H3,(H,18,19)
InChIKeyBIHNCVXDLRNJAY-UHFFFAOYSA-N
XLogP3.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.98
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-methyl-1-(1-phenylpropan-2-yl)pyrrole-2-carboxylic acid
CID 169444011
4-iodo-1-(2-methyl-1-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
CID 114604547
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
3-methyl-5-phenylpentanamide
CID 66761020
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
1-methylsulfonyl-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901582
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
(2S)-4-phenylbutan-2-amine
CID 6994564
3-[1-(4-phenylbutan-2-yl)piperidin-2-yl]propanoic acid
CID 65062576

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid (CID 114604705) is 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid is CC(CCc1ccccc1)n1cc(I)cc1C(=O)O.
What is the InChIKey of 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is BIHNCVXDLRNJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO2/c1-11(7-8-12-5-3-2-4-6-12)17-10-13(16)9-14(17)15(18)19/h2-6,9-11H,7-8H2,1H3,(H,18,19).
What are the key properties of 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid?
4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 369.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(4-phenylbutan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).