1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid

C16H12INO3 — CID 80564506

IUPAC1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C16H12INO3/c17-11-7-5-10(6-8-11)15(19)18-9-13(16(20)21)12-3-1-2-4-14(12)18/h1-8,13H,9H2,(H,20,21)
InChIKeyKKCVRWOSTJXWHG-UHFFFAOYSA-N
MW393.18 g/mol
LogP3.12
Rot. Bonds2

About 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid

1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564506) has the molecular formula C16H12INO3 and a molecular weight of 393.18 g/mol. Its IUPAC name is 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564506
Molecular FormulaC16H12INO3
Molecular Weight393.18 g/mol
Exact Mass392.99
IUPAC Name1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C16H12INO3/c17-11-7-5-10(6-8-11)15(19)18-9-13(16(20)21)12-3-1-2-4-14(12)18/h1-8,13H,9H2,(H,20,21)
InChIKeyKKCVRWOSTJXWHG-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 53.12
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

1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691790
1-(pyridazine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 104669848
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691484
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888
1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565810
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
CID 107986860
(3S)-1-(5-chlorothiophene-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574015
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
(3S)-1-(4-methylthiophene-3-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574107

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid (CID 80564506) is 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)c2ccc(I)cc2)c2ccccc21.
What is the InChIKey of 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is KKCVRWOSTJXWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12INO3/c17-11-7-5-10(6-8-11)15(19)18-9-13(16(20)21)12-3-1-2-4-14(12)18/h1-8,13H,9H2,(H,20,21).
What are the key properties of 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid?
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 393.18 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).