2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid

C18H18INO3 — CID 102544202

IUPAC2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid
SMILESCC1(C)CC(=O)c2cc(CC(=O)O)n(-c3ccc(I)cc3)c2C1
InChIInChI=1S/C18H18INO3/c1-18(2)9-15-14(16(21)10-18)7-13(8-17(22)23)20(15)12-5-3-11(19)4-6-12/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyJCXGDZZQKALQQA-UHFFFAOYSA-N
MW423.25 g/mol
LogP3.86
Rot. Bonds3

About 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid

2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid (PubChem CID 102544202) has the molecular formula C18H18INO3 and a molecular weight of 423.25 g/mol. Its IUPAC name is 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid
PubChem CID102544202
Molecular FormulaC18H18INO3
Molecular Weight423.25 g/mol
Exact Mass423.03
IUPAC Name2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid
SMILESCC1(C)CC(=O)c2cc(CC(=O)O)n(-c3ccc(I)cc3)c2C1
InChIInChI=1S/C18H18INO3/c1-18(2)9-15-14(16(21)10-18)7-13(8-17(22)23)20(15)12-5-3-11(19)4-6-12/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeyJCXGDZZQKALQQA-UHFFFAOYSA-N
XLogP3.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid (CID 102544202) is 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid is CC1(C)CC(=O)c2cc(CC(=O)O)n(-c3ccc(I)cc3)c2C1.
What is the InChIKey of 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid?
The InChIKey is JCXGDZZQKALQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO3/c1-18(2)9-15-14(16(21)10-18)7-13(8-17(22)23)20(15)12-5-3-11(19)4-6-12/h3-7H,8-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid?
2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid has a molecular weight of 423.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-iodophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-2-yl]acetic acid is sourced from PubChem (CID 102544202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).