2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid

C19H17BrINO2 — CID 22414951

IUPAC2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(I)cc1
InChIInChI=1S/C19H17BrINO2/c1-11(19(23)24)18-12(2)22(10-13-3-6-15(21)7-4-13)17-8-5-14(20)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyKURYRPGFKPDJGT-UHFFFAOYSA-N
MW498.16 g/mol
LogP5.55
Rot. Bonds4

About 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid

2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 22414951) has the molecular formula C19H17BrINO2 and a molecular weight of 498.16 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid
PubChem CID22414951
Molecular FormulaC19H17BrINO2
Molecular Weight498.16 g/mol
Exact Mass496.95
IUPAC Name2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(C(C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(I)cc1
InChIInChI=1S/C19H17BrINO2/c1-11(19(23)24)18-12(2)22(10-13-3-6-15(21)7-4-13)17-8-5-14(20)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24)
InChIKeyKURYRPGFKPDJGT-UHFFFAOYSA-N
XLogP5.55
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.16
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 22414951) is 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid is Cc1c(C(C)C(=O)O)c2cc(Br)ccc2n1Cc1ccc(I)cc1.
What is the InChIKey of 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The InChIKey is KURYRPGFKPDJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrINO2/c1-11(19(23)24)18-12(2)22(10-13-3-6-15(21)7-4-13)17-8-5-14(20)9-16(17)18/h3-9,11H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid?
2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 498.16 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 22414951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).