1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one

C17H16INO — CID 79787632

IUPAC1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
SMILESCc1cc(C)cc(CN2C(=O)Cc3cc(I)ccc32)c1
InChIInChI=1S/C17H16INO/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17(19)20/h3-8H,9-10H2,1-2H3
InChIKeyOVQGYBZEGCTPGL-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.00
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one

1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one (PubChem CID 79787632) has the molecular formula C17H16INO and a molecular weight of 377.23 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
PubChem CID79787632
Molecular FormulaC17H16INO
Molecular Weight377.23 g/mol
Exact Mass377.03
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one
SMILESCc1cc(C)cc(CN2C(=O)Cc3cc(I)ccc32)c1
InChIInChI=1S/C17H16INO/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17(19)20/h3-8H,9-10H2,1-2H3
InChIKeyOVQGYBZEGCTPGL-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one (CID 79787632) is 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one is Cc1cc(C)cc(CN2C(=O)Cc3cc(I)ccc32)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one?
The InChIKey is OVQGYBZEGCTPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO/c1-11-5-12(2)7-13(6-11)10-19-16-4-3-15(18)8-14(16)9-17(19)20/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one?
1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one has a molecular weight of 377.23 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-5-iodo-3H-indol-2-one is sourced from PubChem (CID 79787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).